foundry-ml/foundry_g4mp2_solvation_v1-2 · Datasets at Hugging Face

C

InChI=1S/CH4/h1H4

5 H4 C1 C -0.012698 1.085804 0.008001 H 0.002150 -0.006031 0.001976 H 1.011731 1.463751 0.000277 H -0.540815 1.447527 -0.876644 H -0.523814 1.437933 0.906397

[ -0.535689, 0.13392099999999998, 0.13392199999999999, 0.133923, 0.133923 ]

157.7118

157.70997

157.70699

10

1

5

0

13.21

35.3641

6.469

0.5048

-0.3877

0.1171

0.044749

-40.47893

-40.476062

-40.475117

-0.631066

-40.498597

-17.642516

-40.427662

-40.424791

-40.423846

-40.447329

-0.625083

0.3624

0.4569

1.2154

0.5856

2.2364

N

InChI=1S/H3N/h1H3

4 H3 N1 N -0.040426 1.024108 0.062564 H 0.017257 0.012545 -0.027377 H 0.915789 1.358745 -0.028758 H -0.520278 1.343532 -0.775543

[ -0.707143, 0.23571199999999998, 0.23571199999999998, 0.23572 ]

293.60975

293.54111

191.39397

10

1

4

1.6256

9.46

26.1563

6.316

0.3399

-0.257

0.0829

0.034358

-56.525887

-56.523026

-56.522082

-0.441207

-56.544961

-10.28032

-56.478971

-56.476107

-56.475163

-56.498045

-0.439864

-3.0186

-3.0297

-2.5934

-3.1312

-2.75

O

InChI=1S/H2O/h1H2

3 H2 O1 O -0.034360 0.977540 0.007602 H 0.064766 0.020572 0.001535 H 0.871790 1.300792 0.000693

[ -0.589706, 0.294853, 0.294853 ]

799.58812

437.90386

282.94545

10

1

3

1.8511

6.31

19.0002

6.002

0.3615

-0.2928

0.0687

0.021375

-76.404702

-76.401867

-76.400922

-0.339577

-76.422349

-57.552864

-76.355852

-76.353017

-76.352073

-76.374154

-0.349181

-4.2803

-4.2132

-4.1604

-6.4739

-6.7764

C#C

InChI=1S/C2H2/c1-2/h1-2H

4 H2 C2 C 0.599539 0.000000 1.000000 C -0.599539 0.000000 1.000000 H -1.661639 0.000000 1.000000 H 1.661639 0.000000 1.000000

[ -0.20701899999999998, -0.20701899999999998, 0.20701899999999998, 0.20701899999999998 ]

0

35.610036

14

2

4

0

16.28

59.5248

8.574

0.3351

-0.2845

0.0506

0.026841

-77.308427

-77.305527

-77.304583

-0.614337

-77.327429

54.235405

-77.212309

-77.209392

-77.208448

-77.231319

-0.619715

-1.994

-2.1527

-0.8402

-1.2908

0.0342

C#N

InChI=1S/CHN/c1-2/h1H

3 H1 C1 N1 C -0.013324 1.132466 0.008276 N 0.002311 -0.019159 0.001929 H -0.027803 2.198949 0.014154

[ -0.049656, -0.188473, 0.23812799999999998 ]

0

44.593883

14

2

3

2.8937

12.99

48.7476

6.278

0.3796

-0.3604

0.0191

0.016601

-93.411888

-93.40937

-93.408425

-0.480982

-93.431246

30.659525

-93.312546

-93.310021

-93.309077

-93.331907

-0.483424

-3.7116

-3.8149

-3.04

-2.6779

-1.4425

C=O

InChI=1S/CH2O/c1-2/h1H2

4 H2 C1 O1 C -0.013978 1.180211 0.007752 O 0.002314 -0.019664 0.002161 H 0.914960 1.789511 0.003957 H -0.959110 1.764018 0.017183

[ -0.031232, -0.16586399999999998, 0.098548, 0.098548 ]

285.48839

38.9823

34.29892

16

2

4

2.1089

14.18

59.9891

6.413

0.2263

-0.267

-0.0406

0.026603

-114.483613

-114.480746

-114.479802

-0.571716

-114.505268

-26.81799

-114.37159

-114.36872

-114.367776

-114.393245

-0.570716

-2.2413

-1.9241

-2.0352

-1.1224

-0.7358

CC

InChI=1S/C2H6/c1-2/h1-2H3

8 H6 C2 C -0.018704 1.525582 0.010433 C 0.002104 -0.003882 0.001999 H 0.994873 1.939743 0.002941 H -0.542076 1.923611 -0.865117 H -0.525241 1.914173 0.900024 H 0.525487 -0.401908 0.877544 H -1.011477 -0.418034 0.009508 H 0.508626 -0.392470 -0.887601

[ -0.345672, -0.345672, 0.11522199999999999, 0.115225, 0.115225, 0.115225, 0.11522199999999999, 0.115225 ]

80.46225

19.90649

19.90633

18

2

8

0

23.95

109.5031

10.098

0.4426

-0.3385

0.1041

0.074542

-79.764152

-79.760666

-79.759722

-1.06897

-79.787269

-19.800201

-79.661925

-79.658422

-79.657478

-79.68505

-1.060955

-0.9144

-0.7445

0.1657

-0.6661

1.8701

CO

InChI=1S/CH4O/c1-2/h2H,1H3

6 H4 C1 O1 C -0.008288 1.390470 -0.005601 O -0.007970 -0.025045 0.020306 H 1.006583 1.815564 0.003483 H -0.546575 1.799170 -0.873901 H -0.522889 1.725552 0.899073 H 0.441420 -0.333544 -0.771521

[ -0.22018000000000001, -0.403148, 0.102778, 0.102783, 0.131574, 0.286193 ]

127.83497

24.85872

23.97872

18

2

6

1.5258

16.97

83.794

8.751

0.3437

-0.2653

0.0784

0.051208

-115.679136

-115.675816

-115.674872

-0.766693

-115.701876

-47.836196

-115.571061

-115.567731

-115.566787

-115.593808

-0.765999

-2.7496

-2.6126

-2.168

-3.9547

-3.3963

CC#C

InChI=1S/C3H4/c1-3-2/h1H,2H3

7 H4 C3 C -0.017821 1.464358 0.010094 C 0.002088 0.009508 0.002012 C 0.018341 -1.191805 -0.004505 H 0.997822 1.874253 0.002606 H -0.542204 1.858012 -0.867212 H -0.525333 1.848344 0.901481 H 0.032317 -2.253148 -0.010260

[ -0.493017, 0.286586, -0.443025, 0.151087, 0.151092, 0.15109699999999998, 0.196182 ]

160.28041

8.59323

8.59321

22

3

7

0.7156

28.78

177.1963

12.482

0.3222

-0.2609

0.0613

0.05541

-116.609549

-116.60555

-116.604606

-1.068141

-116.633775

44.05439

-116.459841

-116.455814

-116.45487

-116.484083

-1.068856

-3.1879

-3.2578

-1.8196

-2.4841

-0.2589

CC#N

InChI=1S/C2H3N/c1-2-3/h1H3

6 H3 C2 N1 C -0.017886 1.467128 0.010113 C 0.001738 0.010353 0.002076 N 0.017652 -1.144529 -0.004204 H 1.002029 1.860899 0.002454 H -0.543988 1.844799 -0.870755 H -0.527078 1.835182 0.904863

[ -0.490926, 0.24740199999999998, -0.285473, 0.17634000000000002, 0.17632799999999998, 0.17632899999999999 ]

159.03567

9.22327

9.22324

22

3

6

3.8266

24.45

160.7223

10.287

0.364

-0.3264

0.0376

0.045286

-132.71815

-132.714563

-132.713619

-0.939926

-132.742149

17.66476

-132.564533

-132.560926

-132.559982

-132.588542

-0.93702

-5.8997

-5.9581

-5.0102

-5.1323

-3.3388

CC=O

InChI=1S/C2H4O/c1-2-3/h2H,1H3

7 H4 C2 O1 C -0.002945 1.509914 0.008673 C 0.026083 0.003276 -0.037459 O 0.942288 -0.655070 -0.456826 H 0.922788 1.926342 -0.391466 H -0.862015 1.878525 -0.564795 H -0.150506 1.843934 1.042891 H -0.894430 -0.486434 0.357749

[ -0.45026099999999997, 0.172035, -0.225955, 0.14545000000000002, 0.143233, 0.143262, 0.072236 ]

57.22434

10.11122

9.07368

24

3

7

2.5682

25.11

166.9728

11.219

0.2342

-0.254

-0.0198

0.055355

-153.787612

-153.783728

-153.782784

-1.028397

-153.812518

-39.62513

-153.623225

-153.61932

-153.618376

-153.648147

-1.02396

-4.2398

-3.8994

-3.7932

-3.5337

-2.3613

NC=O

InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)

6 H3 C1 N1 O1 N -0.025900 1.346146 0.008894 C 0.046467 -0.011743 0.001204 O 1.071835 -0.652588 -0.011133 H 0.825355 1.885049 0.003738 H -0.908377 1.826796 0.018920 H -0.961441 -0.475004 0.008074

[ -0.463064, 0.169707, -0.304836, 0.264237, 0.26171, 0.072245 ]

73.8472

11.34793

9.83639

24

3

6

3.7286

21.57

145.3078

10.89

0.2845

-0.2543

0.0302

0.045279

-169.860788

-169.856903

-169.855958

-0.864757

-169.885594

-44.531361

-169.694091

-169.69019

-169.689246

-169.718904

-0.858298

-6.7806

-6.6055

-6.5601

-7.0764

-7.2311

CCC

InChI=1S/C3H8/c1-3-2/h3H2,1-2H3

11 H8 C3 C -0.031138 1.540816 0.031921 C 0.012153 0.010922 -0.016033 C 0.721691 -0.525834 -1.262306 H 0.979560 1.964591 0.030984 H -0.558402 1.948312 -0.838161 H -0.542523 1.901535 0.930057 H 0.515228 -0.368402 0.882311 H -1.010706 -0.384570 0.020518 H 1.758512 -0.173766 -1.308715 H 0.740872 -1.620250 -1.275165 H 0.220234 -0.190512 -2.177290

[ -0.357354, -0.143977, -0.357354, 0.112011, 0.112009, 0.10975299999999999, 0.095569, 0.095569, 0.112009, 0.10975299999999999, 0.112011 ]

29.45018

8.37701

7.42076

26

3

11

0.0597

34.75

227.1361

14.84

0.4179

-0.323

0.0949

0.103182

-119.052475

-119.047927

-119.046983

-1.509975

-119.078157

-24.764106

-118.901097

-118.896524

-118.895579

-118.926789

-1.501736

-1.578

-1.3488

-0.2682

-1.3075

1.9562

CCO

InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

9 H6 C2 O1 C -0.008605 1.502038 -0.006812 C 0.010993 -0.017649 -0.013770 O 0.680888 -0.440418 -1.193132 H 1.011533 1.896620 -0.019202 H -0.531599 1.880761 -0.889747 H -0.516746 1.876118 0.887107 H 0.523771 -0.389123 0.888241 H -1.020275 -0.405073 0.016907 H 0.695296 -1.401796 -1.201485

[ -0.354778, -0.043841, -0.415734, 0.125479, 0.125474, 0.11091000000000001, 0.083978, 0.083978, 0.284535 ]

35.09545

9.3686

8.1497

26

3

9

1.4131

27.87

193.1659

13.546

0.3417

-0.2619

0.0798

0.079754

-154.972731

-154.968412

-154.967467

-1.21297

-154.998148

-55.733705

-154.814862

-154.810505

-154.809561

-154.840307

-1.211409

-3.6389

-3.455

-2.782

-4.8958

-3.429

COC

InChI=1S/C2H6O/c1-3-2/h1-2H3

9 H6 C2 O1 C -0.014821 1.392412 0.005671 O -0.004715 -0.013607 0.014597 C 0.637949 -0.553297 -1.113582 H 1.005284 1.810158 0.004656 H -0.546896 1.793435 -0.872511 H -0.530029 1.722920 0.911017 H 0.139938 -0.255993 -2.050984 H 1.692653 -0.238684 -1.174777 H 0.599594 -1.641802 -1.024076

[ -0.223408, -0.211337, -0.223408, 0.10123599999999999, 0.101229, 0.126612, 0.10123599999999999, 0.101229, 0.126612 ]

39.37691

10.04033

8.90353

26

3

9

1.1502

28.13

187.1015

12.934

0.3435

-0.2525

0.091

0.079534

-154.960361

-154.956045

-154.9551

-1.2006

-154.985747

-43.723811

-154.795708

-154.791371

-154.790427

-154.821105

-1.192255

-1.4473

-1.1953

-0.5178

-1.5287

-0.1307

C1CC1

InChI=1S/C3H6/c1-2-3-1/h1-3H2

9 H6 C3 C -0.011933 1.514332 0.010317 C 1.302991 0.778866 -0.006178 C 0.008672 0.007670 0.002010 H -0.305415 2.017021 0.925332 H -0.322755 2.026802 -0.893478 H 1.884934 0.791450 -0.921194 H 1.902266 0.781654 0.897664 H -0.270880 -0.512891 0.911375 H -0.288220 -0.503104 -0.907408

[ -0.222941, -0.222793, -0.22292499999999998, 0.11145899999999999, 0.11145899999999999, 0.111429, 0.111428, 0.111442, 0.111442 ]

20.15852

20.15302

12.5891

24

3

9

0.0005

30.82

155.8145

11.041

0.393

-0.2888

0.1042

0.081231

-117.824798

-117.821426

-117.820482

-1.282844

-117.849087

12.995412

-117.674235

-117.670835

-117.669891

-117.698532

-1.279062

-3.0558

-2.9324

-1.8538

-2.6508

0.2029

C1CO1

InChI=1S/C2H4O/c1-2-3-1/h1-2H2

7 H4 C2 O1 C 0.015377 1.417644 0.009563 C 1.264782 0.649240 -0.006550 O -0.000240 -0.007710 0.002041 H -0.317633 1.885866 0.934758 H -0.335276 1.895767 -0.903976 H 1.832467 0.562568 -0.931933 H 1.850083 0.552679 0.906801

[ -0.132563, -0.132563, -0.20446, 0.117396, 0.117397, 0.117397, 0.117396 ]

25.77385

22.12109

14.18066

24

3

7

1.7675

24.04

129.891

9.176

0.3724

-0.2682

0.1042

0.057289

-153.742562

-153.73941

-153.738466

-0.983347

-153.766642

-12.60522

-153.579435

-153.576265

-153.575321

-153.603521

-0.98017

-2.9209

-2.6624

-2.2756

-2.7151

-2.1304

CC(C)=O

CC(=O)C

InChI=1S/C3H6O/c1-3(2)4/h1-2H3

10 H6 C3 O1 C -0.003102 1.480503 -0.172599 C -0.045272 -0.028871 0.001395 C 1.297058 -0.721944 0.168890 O -1.086432 -0.642733 0.006304 H 0.594035 1.746686 -1.052250 H -1.015404 1.870340 -0.283823 H 0.480996 1.950706 0.690994 H 1.825121 -0.324707 1.043287 H 1.148925 -1.795977 0.285544 H 1.936826 -0.529497 -0.699954

[ -0.468686, 0.391521, -0.46868499999999996, -0.28561000000000003, 0.136467, 0.14277099999999998, 0.136492, 0.136469, 0.14277099999999998, 0.136491 ]

10.12193

8.49011

4.89615

32

4

10

2.7362

35.53

292.4367

16.893

0.2344

-0.2431

-0.0087

0.083382

-193.08834

-193.082969

-193.082024

-1.481807

-193.116476

-51.417588

-192.873716

-192.868306

-192.867362

-192.901891

-1.47606

-5.2694

-4.9268

-4.5575

-4.9691

-3.1603

CC(N)=O

CC(=O)N

InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

9 H5 C2 N1 O1 C 0.006799 1.499697 -0.025670 C -0.027404 -0.017521 -0.148948 N 1.178267 -0.633243 0.056917 O -1.037220 -0.639806 -0.407276 H 0.913903 1.929238 -0.461001 H -0.870809 1.911242 -0.523452 H -0.028261 1.785173 1.031491 H 1.984051 -0.131759 0.386749 H 1.190494 -1.639196 0.100062

[ -0.47886399999999996, 0.396024, -0.504925, -0.34848199999999996, 0.125848, 0.152196, 0.14354, 0.255104, 0.259558 ]

10.78886

9.27509

5.14977

32

4

9

3.6367

31.83

267.6148

16.561

0.2783

-0.2436

0.0347

0.07319

-209.159302

-209.15402

-209.153076

-1.315953

-209.187468

-55.14473

-208.942614

-208.937294

-208.93635

-208.970816

-1.30843

-7.4723

-7.2907

-6.9515

-8.2144

-7.7988

NC(N)=O

NC(=O)N

InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)

8 H4 C1 N2 O1 N 0.036053 1.360779 -0.124164 C -0.025911 -0.020766 0.002006 N 1.219685 -0.623342 0.119632 O -1.068229 -0.641746 0.008656 H 0.807494 1.834551 0.321449 H -0.858258 1.803735 0.022438 H 1.999271 -0.173031 -0.336025 H 1.182043 -1.621479 -0.021092

[ -0.534786, 0.41224299999999997, -0.5347879999999999, -0.366992, 0.250544, 0.261619, 0.250543, 0.26161799999999996 ]

11.1475

10.36388

5.42091

32

4

8

3.4869

28.07

244.2308

15.292

0.3051

-0.2495

0.0556

0.063824

-225.221461

-225.217075

-225.216131

-1.141296

-225.247724

-54.429736

-225.003635

-224.999199

-224.998254

-225.029927

-1.132923

-9.7903

-9.6379

-9.5895

-10.352

-10.5743

CC(C)C

InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3

14 H10 C4 C -0.032159 1.540216 0.010745 C 0.033817 0.007459 0.001807 C 0.713756 -0.508564 -1.272969 C 0.738490 -0.522209 1.257509 H 0.975227 1.974143 0.005284 H -0.561968 1.922323 -0.868354 H -0.548172 1.912684 0.902080 H -0.997525 -0.373106 0.009773 H 1.750700 -0.155868 -1.332696 H 0.734467 -1.603283 -1.299397 H 0.193670 -0.160856 -2.171955 H 0.236120 -0.183820 2.170053 H 0.759641 -1.617132 1.272261 H 1.776359 -0.169853 1.300530

[ -0.370438, 0.064357, -0.370398, -0.370427, 0.10950499999999999, 0.10781, 0.107822, 0.071533, 0.109494, 0.107789, 0.10782000000000001, 0.10782299999999999, 0.107801, 0.109509 ]

7.75166

7.74847

4.48668

34

4

14

0.0897

45.46

355.0621

20.273

0.401

-0.3167

0.0843

0.131146

-158.342346

-158.336603

-158.335658

-1.952528

-158.370016

-31.88225

-158.14385

-158.138056

-158.137112

-158.171552

-1.946098

-1.8985

-1.6224

-0.3758

-1.6102

2.2495

CC(C)O

InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

12 H8 C3 O1 C -0.033159 1.547826 -0.004388 C -0.011085 0.018591 0.016761 C 0.709384 -0.535967 1.239784 O -1.332198 -0.517126 0.052361 H 0.982157 1.957159 -0.031822 H -0.563881 1.920876 -0.888459 H -0.540825 1.933409 0.885755 H 0.510421 -0.337672 -0.888192 H 0.222405 -0.187859 2.156502 H 0.682420 -1.628876 1.233051 H 1.754343 -0.212470 1.255242 H -1.818187 -0.155774 -0.695540

[ -0.39024899999999996, 0.156168, -0.364261, -0.432342, 0.11387599999999999, 0.102034, 0.122598, 0.061707, 0.12027499999999999, 0.122474, 0.10964399999999999, 0.27807499999999996 ]

8.67553

8.00568

4.75542

34

4

12

1.4259

38.58

318.3721

19.052

0.3351

-0.2612

0.074

0.107673

-194.267232

-194.261748

-194.260804

-1.660153

-194.294663

-64.825992

-194.060729

-194.055184

-194.054239

-194.08821

-1.658885

-4.1739

-3.9571

-3.0808

-5.4495

-3.3325

C#CC#C

C(#C)C#C

InChI=1S/C4H2/c1-3-4-2/h1-2H

6 H2 C4 C 0.680980 0.000000 0.000000 C -0.680980 0.000000 0.000000 C -1.887666 0.000000 0.000000 C 1.887666 0.000000 0.000000 H -2.949600 0.000000 0.000000 H 2.949600 0.000000 0.000000

[ 0.21493099999999998, 0.21493099999999998, -0.41326399999999996, -0.41326399999999996, 0.19833299999999998, 0.19833299999999998 ]

0

4.425973

26

4

6

0

38.52

278.6264

15.312

0.2386

-0.2599

-0.0214

0.037354

-153.459846

-153.455442

-153.454498

-1.072212

-153.482621

109.511639

-153.255095

-153.250649

-153.249705

-153.277901

-1.074095

-2.7876

-3.0034

-1.0129

-1.5917

0.4592

C#CC#N

C(#C)C#N

InChI=1S/C3HN/c1-2-3-4/h1H

5 H1 C3 N1 C 0.015104 0.000000 1.000000 C 1.382331 0.000000 1.000000 C -1.188625 0.000000 1.000000 H -2.251772 0.000000 1.000000 N 2.542962 0.000000 1.000000

[ 0.279352, 0.25010299999999996, -0.437857, 0.23413499999999998, -0.32573399999999997 ]

0

4.579322

26

4

5

3.792

32.66

260.1896

12.93

0.2559

-0.3102

-0.0543

0.027259

-169.557758

-169.553764

-169.55282

-0.933308

-169.581024

89.25591

-169.350014

-169.345988

-169.345044

-169.373305

-0.932486

-3.2939

-3.4249

-1.9032

-2.0061

-0.3275

N#CC#N

InChI=1S/C2N2/c3-1-2-4

4 C2 N2 N 0.017457 -1.161342 -0.004153 C 0.002532 -0.003443 0.001799 C -0.016114 1.372210 0.009349 N -0.032643 2.530083 0.016091

[ -0.288871, 0.28887, 0.28887, -0.28887 ]

0

4.73269

26

4

0.0023

27.7

242.9308

10.398

0.277

-0.3696

-0.0926

0.015951

-185.648533

-185.644825

-185.64388

-0.787267

-185.667652

73.137347

-185.438463

-185.434736

-185.433792

-185.457595

-0.784407

-1.385

-1.3662

-0.2919

0.0297

1.4608

O=CC#C

InChI=1S/C3H2O/c1-2-3-4/h1,3H

6 H2 C3 O1 O -0.067761 -0.042338 0.002825 C -0.005629 1.163829 0.007439 C 1.229853 1.913400 0.000288 C 2.236253 2.574310 -0.005293 H -0.916707 1.794675 0.017814 H 3.134297 3.143703 -0.010377

[ -0.217695, 0.042515, 0.233835, -0.391468, 0.108001, 0.22481199999999998 ]

68.5171

4.8345

4.51586

28

4

6

2.7824

31.14

268.3921

13.049

0.2042

-0.2777

-0.0735

0.037208

-190.624631

-190.620363

-190.619419

-1.01919

-190.650543

31.228697

-190.409857

-190.405561

-190.404617

-190.43579

-1.020577

-4.4718

-4.2799

-3.6861

-2.8452

-1.7788

O=CC#N

InChI=1S/C2HNO/c3-1-2-4/h2H

5 H1 C2 N1 O1 O -0.040560 -0.037991 0.002665 C -0.017689 1.161933 0.007460 C 1.233155 1.933813 0.000434 N 2.198574 2.570551 -0.004833 H -0.926275 1.789592 0.017649

[ -0.183634, 0.08224000000000001, 0.226189, -0.26981099999999997, 0.145016 ]

67.88408

5.00823

4.66413

28

4

5

2.3112

26.25

251.0007

11.329

0.2066

-0.3166

-0.11

0.02654

-206.721858

-206.717875

-206.716931

-0.879601

-206.747625

11.35512

-206.504291

-206.500288

-206.499344

-206.530074

-0.878483

-4.9043

-4.639

-4.53

-2.7404

-1.8508

O=CC=O

InChI=1S/C2H2O2/c3-1-2-4/h1-2H

6 H2 C2 O2 O 0.003371 -0.031466 0.001572 C -0.017132 1.170814 0.006764 C 1.265558 1.997194 -0.000077 O 1.245071 3.199466 0.006813 H -0.946905 1.776781 0.018527 H 2.195344 1.391214 -0.010067

[ -0.196988, 0.085173, 0.085173, -0.196988, 0.111815, 0.111815 ]

56.25048

4.77441

4.40088

30

4

6

0.002

26.12

266.8164

12.147

0.1555

-0.2668

-0.1113

0.036943

-227.798785

-227.79457

-227.793626

-0.975537

-227.825074

-51.608706

-227.571962

-227.567725

-227.566781

-227.598271

-0.974402

-4.957

-4.3143

-5.0732

-2.4773

-2.1326

CC#CC

InChI=1S/C4H6/c1-3-4-2/h1-2H3

10 H6 C4 C -0.017880 1.466769 0.010112 C 0.001866 0.010729 0.002111 C 0.018197 -1.192729 -0.004507 C 0.037952 -2.648768 -0.012512 H 0.864603 1.875900 0.514797 H -0.032176 1.872106 -1.007910 H -0.902331 1.851855 0.530040 H -0.834770 -3.063390 0.504514 H 0.032764 -3.043156 -1.034912 H 0.932135 -3.039316 0.486266

[ -0.493535, 0.060147, 0.060148999999999994, -0.493535, 0.144462, 0.144462, 0.144462, 0.144462, 0.144462, 0.144462 ]

80.28766

3.3688

30

4

10

0

42.32

400.2236

17.447

0.3096

-0.2412

0.0684

0.083896

-155.908941

-155.90318

-155.902236

-1.520215

-155.937641

35.27272

-155.705814

-155.70001

-155.699066

-155.73465

-1.516438

-4.1092

-4.0842

-2.5183

-3.4025

-0.2661

CCC#C

InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3

10 H6 C4 C -0.030958 1.547750 0.031679 C 0.014854 0.009625 -0.020822 C 0.690991 -0.499546 -1.208576 C 1.252223 -0.895145 -2.195279 H 0.978993 1.966216 0.033738 H -0.560824 1.950029 -0.835807 H -0.545767 1.882255 0.937091 H 0.519201 -0.374254 0.874962 H -1.006448 -0.390308 0.013406 H 1.745945 -1.256042 -3.062994

[ -0.36652199999999996, -0.30935, 0.308487, -0.46585899999999997, 0.130303, 0.130303, 0.115232, 0.131213, 0.131216, 0.19497799999999998 ]

27.39459

4.53005

4.08342

30

4

10

0.7067

40.09

333.9589

17.13

0.3157

-0.2592

0.0566

0.084338

-155.897345

-155.892291

-155.891347

-1.508619

-155.924226

39.637673

-155.698141

-155.693045

-155.692101

-155.725049

-1.508765

-3.6565

-3.6584

-2.0506

-2.9414

0.0378

CCC#N

InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3

9 H5 C3 N1 C -0.025220 1.547731 0.021334 C 0.011839 0.009993 -0.015567 C 0.689151 -0.508368 -1.203315 N 1.225657 -0.903608 -2.147375 H 0.985716 1.962130 0.023702 H -0.555222 1.945997 -0.847118 H -0.539626 1.882944 0.925366 H 0.524819 -0.382260 0.869334 H -1.004535 -0.398321 0.005301

[ -0.37332699999999996, -0.30705899999999997, 0.256037, -0.303521, 0.1439, 0.143916, 0.129448, 0.155281, 0.155324 ]

28.0016

4.67752

4.21765

30

4

9

3.9233

35.38

314.5335

14.988

0.3553

-0.3213

0.034

0.07419

-172.006141

-172.001467

-172.000523

-1.380599

-172.032826

13.325226

-171.802743

-171.798035

-171.79709

-171.829454

-1.376839

-6.2098

-6.1987

-5.0671

-5.4841

-2.9988

NCC#N

InChI=1S/C2H4N2/c3-1-2-4/h1,3H2

8 H4 C2 N2 N -0.036081 1.487625 0.036781 C -0.010395 0.025176 -0.015066 C -1.371810 -0.521089 0.027393 N -2.440267 -0.959564 0.033705 H 0.917298 1.835475 0.052027 H -0.471622 1.856772 -0.802756 H 0.489462 -0.408804 -0.897152 H 0.528272 -0.345333 0.864695

[ -0.495907, -0.27160799999999996, 0.279144, -0.297415, 0.24193399999999998, 0.245778, 0.1371, 0.160972 ]

32.19893

4.76299

4.30696

30

4

8

4.4361

31.81

295.6635

14.488

0.2855

-0.2683

0.0173

0.063305

-188.042067

-188.037478

-188.036534

-1.179709

-188.06863

30.327217

-187.838616

-187.833991

-187.833047

-187.865207

-1.176184

-7.9911

-8.1343

-7.0621

-7.8329

-7.4987

OCC#C

InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2

8 H4 C3 O1 O -0.020132 1.457381 0.010102 C 0.001685 0.035800 0.002247 C -1.363667 -0.474811 0.012551 C -2.479028 -0.919702 0.020825 H 0.894469 1.757366 0.003274 H 0.519790 -0.351754 -0.889803 H 0.536705 -0.361277 0.880009 H -3.467735 -1.307370 0.028181

[ -0.407684, -0.207413, 0.329634, -0.44848099999999996, 0.291585, 0.11969099999999999, 0.11969099999999999, 0.202977 ]

35.11615

4.66117

4.22354

30

4

8

1.7211

33.1

300.0993

15.855

0.2872

-0.2595

0.0277

0.060632

-191.810916

-191.806025

-191.805081

-1.204929

-191.837634

13.405767

-191.604404

-191.599479

-191.598534

-191.631145

-1.210936

-5.8548

-5.9303

-4.716

-6.5133

-5.3283

OCC#N

InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2

7 H3 C2 N1 O1 O -0.037382 1.445478 0.010108 C 0.012929 0.034417 0.002092 C -1.357475 -0.488745 0.012397 N -2.421353 -0.936852 0.020161 H 0.868981 1.769729 0.004176 H 0.516927 -0.363298 -0.892158 H 0.533876 -0.372787 0.882239

[ -0.395296, -0.18576499999999999, 0.279702, -0.289707, 0.302962, 0.14405, 0.144054 ]

35.93172

4.83443

4.37827

30

4

7

4.6788

28.56

280.6659

13.845

0.3039

-0.3018

0.0022

0.050262

-207.916786

-207.912215

-207.911271

-1.073983

-207.943384

-11.024153

-207.706071

-207.701468

-207.700524

-207.7327

-1.076075

-7.8629

-7.9257

-7.1315

-8.4169

-7.5846

CCC=O

InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3

10 H6 C3 O1 C 0.168793 1.525130 -0.157471 C -0.187376 0.061948 0.146794 C 0.509176 -0.439962 1.391258 O 1.181911 -1.435656 1.458164 H 1.231265 1.631373 -0.396327 H -0.407447 1.894317 -1.009692 H -0.049310 2.172663 0.698574 H -1.269052 -0.016681 0.328544 H 0.062791 -0.602505 -0.684740 H 0.353848 0.206634 2.288711

[ -0.387341, -0.250334, 0.17153000000000002, -0.23543799999999998, 0.13369899999999998, 0.129417, 0.125051, 0.12190799999999999, 0.124193, 0.067314 ]

26.14564

4.2893

4.12773

32

4

10

2.6741

35.83

333.3276

15.954

0.2295

-0.25

-0.0205

0.084175

-193.075202

-193.070116

-193.069171

-1.468669

-193.102798

-43.773273

-192.861248

-192.856125

-192.855181

-192.888885

-1.463592

-4.8276

-4.4216

-4.1475

-4.1094

-2.1939

CNC=O

InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)

9 H5 C2 N1 O1 C 0.014749 1.478883 -0.035093 N 0.187081 0.038313 -0.029069 C 0.457037 -0.668589 1.100690 O 0.584580 -0.198762 2.211197 H 0.760253 1.967361 -0.671981 H -0.984624 1.759845 -0.384851 H 0.142698 1.823877 0.991494 H 0.103863 -0.469377 -0.894614 H 0.550476 -1.752535 0.888682

[ -0.327715, -0.262137, 0.159678, -0.32011, 0.128473, 0.12846000000000002, 0.173249, 0.248025, 0.072077 ]

19.98749

6.11589

4.82584

32

4

9

3.7071

32.78

279.7863

15.058

0.2851

-0.2516

0.0335

0.074166

-209.144909

-209.139976

-209.139032

-1.30156

-209.172305

-44.278784

-208.924948

-208.919982

-208.919038

-208.952375

-1.290764

-6.282

-6.0843

-5.6499

-6.6361

-6.2133

COC=O

InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3

8 H4 C2 O2 C 0.106538 1.435120 0.033361 O 0.426866 0.047169 0.093099 C 0.507149 -0.636527 -1.063183 O 0.769270 -1.799550 -1.110105 H 0.923493 2.003851 0.484657 H -0.037578 1.769272 -1.000574 H -0.812696 1.608019 0.598733 H 0.304585 -0.002319 -1.949656

[ -0.24367899999999998, -0.16331099999999998, 0.179862, -0.270025, 0.146, 0.129059, 0.146008, 0.076086 ]

48.62351

4.67298

4.38187

32

4

8

3.92

29.47

293.917

13.885

0.2888

-0.2814

0.0074

0.061327

-229.013797

-229.009003

-229.008059

-1.190003

-229.041086

-80.564273

-228.784208

-228.779388

-228.778444

-228.811527

-1.18246

-5.1704

-4.7811

-4.8886

-4.1231

-3.6996

OCC=O

InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2

8 H4 C2 O2 O 0.193759 1.371710 0.313983 C 0.049926 0.014055 -0.045262 C -1.408880 -0.396357 -0.206016 O -1.777295 -1.372339 -0.803617 H -0.017232 1.912691 -0.453378 H 0.604405 -0.265198 -0.952057 H 0.467404 -0.575217 0.781763 H -2.118351 0.300760 0.298705

[ -0.404641, -0.143592, 0.12071799999999999, -0.22359199999999999, 0.293628, 0.12472499999999999, 0.147144, 0.08561 ]

36.49282

4.31175

4.04493

32

4

8

1.7341

28.53

303.8129

14.78

0.2196

-0.2537

-0.0341

0.060508

-228.992613

-228.987769

-228.986825

-1.168819

-229.019918

-72.112982

-228.77079

-228.765915

-228.764971

-228.798113

-1.169042

-6.4528

-6.0884

-6.194

-6.9755

-6.7389

CCCC

InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3

14 H10 C4 C -0.030076 1.558049 0.029808 C 0.007073 0.028349 -0.007125 C 0.713208 -0.529893 -1.247656 C 0.750369 -2.059594 -1.284590 H 0.981953 1.978451 0.028008 H -0.555824 1.962123 -0.842702 H -0.540838 1.926928 0.924937 H 0.509287 -0.349090 0.893613 H -1.017335 -0.365423 0.032074 H 0.210989 -0.152458 -2.148393 H 1.737613 -0.136116 -1.286857 H 1.276169 -2.463664 -0.412110 H -0.261657 -2.480004 -1.282736 H 1.261085 -2.428464 -2.179748

[ -0.377162, -0.141333, -0.14133199999999999, -0.37716299999999997, 0.11229499999999999, 0.112283, 0.109536, 0.09219000000000001, 0.09219000000000001, 0.09219000000000001, 0.09219000000000001, 0.112283, 0.11229499999999999, 0.109537 ]

23.44662

3.60588

3.38683

34

4

14

0

45.71

426.2996

19.668

0.4107

-0.317

0.0937

0.131708

-158.340943

-158.33517

-158.334226

-1.951125

-158.36894

-29.862926

-158.140693

-158.134843

-158.133899

-158.168767

-1.942941

-2.1027

-1.8175

-0.5572

-1.8042

2.1573

CCCO

InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

12 H8 C3 O1 C -0.003790 1.521968 0.010280 C -0.035894 -0.007783 0.002257 C -1.452190 -0.566537 0.012844 O -1.367998 -1.983946 0.004536 H 1.024776 1.894112 0.002398 H -0.512867 1.937646 -0.866539 H -0.495841 1.928013 0.901217 H 0.481408 -0.395306 -0.883161 H 0.498286 -0.404863 0.873303 H -1.987342 -0.203995 0.906661 H -2.004315 -0.194595 -0.866665 H -2.261718 -2.338243 0.010347

[ -0.382505, -0.150134, -0.04934, -0.421745, 0.116894, 0.11449000000000001, 0.114496, 0.10574499999999999, 0.10575799999999999, 0.08107099999999999, 0.081074, 0.284196 ]

26.59789

3.79186

3.53779

34

4

12

1.3402

38.61

382.8628

18.431

0.3429

-0.2619

0.081

0.108241

-194.261089

-194.255495

-194.254551

-1.65401

-194.28893

-60.474217

-194.0539

-194.048255

-194.04731

-194.081791

-1.652056

-4.2331

-3.9946

-3.143

-5.4764

-3.2918

CCOC

InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3

12 H8 C3 O1 C -0.005196 1.508682 0.033088 C 0.013166 -0.010378 0.019886 O 0.697589 -0.463441 1.168690 C 0.766885 -1.865082 1.246027 H 1.014455 1.904238 0.029960 H -0.529909 1.891841 -0.847269 H -0.512638 1.878058 0.928754 H -1.015995 -0.409987 0.007143 H 0.510931 -0.383694 -0.892194 H -0.234158 -2.324515 1.289778 H 1.301293 -2.298537 0.384861 H 1.309903 -2.118120 2.160132

[ -0.382641, -0.024943999999999997, -0.22433000000000003, -0.224654, 0.12631, 0.112998, 0.126301, 0.08255599999999999, 0.082561, 0.100519, 0.100516, 0.124806 ]

28.29567

4.14901

3.88349

34

4

12

1.0363

39.34

368.9331

17.888

0.3428

-0.2503

0.0925

0.107895

-194.254127

-194.248585

-194.247641

-1.647048

-194.281899

-51.813965

-194.040054

-194.034456

-194.033512

-194.067884

-1.63821

-2.2612

-1.9653

-1.0477

-2.4132

-0.1565

OCCO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

10 H6 C2 O2 O -0.014187 1.426422 -0.054237 C -0.003918 0.007177 0.034961 C -1.423170 -0.555606 -0.012566 O -2.112294 -0.105639 -1.172283 H -0.189879 1.641547 -0.975551 H 0.596595 -0.433154 -0.774091 H 0.473111 -0.249037 0.987472 H -1.394949 -1.649753 -0.062832 H -1.964974 -0.272169 0.901320 H -2.359260 0.809444 -1.006146

[ -0.42367000000000005, -0.064049, -0.064037, -0.42366899999999996, 0.283356, 0.0965, 0.107862, 0.107862, 0.096497, 0.28335000000000005 ]

14.79671

5.6956

4.58846

34

4

10

0.0075

31.42

297.8398

16.837

0.3179

-0.2594

0.0584

0.085172

-230.183076

-230.177723

-230.176779

-1.358736

-230.211195

-91.475192

-229.967805

-229.962289

-229.961345

-229.996841

-1.361869

-5.7573

-5.504

-5.1523

-8.1861

-7.9724

CC1CC1

InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3

12 H8 C4 C -0.036022 1.520929 0.015692 C 0.019385 0.010044 0.048150 C 1.308917 -0.712520 -0.249204 C 0.753474 -0.702677 1.155647 H 0.901057 1.953893 0.382833 H -0.196404 1.894374 -1.002086 H -0.846853 1.905889 0.644513 H -0.884168 -0.480019 -0.305663 H 1.269009 -1.639031 -0.811504 H 2.190107 -0.111312 -0.449275 H 1.262489 -0.094875 1.896900 H 0.335408 -1.622489 1.549807

[ -0.39497099999999996, 0.049297999999999995, -0.253192, -0.253187, 0.111426, 0.11457099999999999, 0.114572, 0.08025199999999999, 0.108153, 0.10746299999999999, 0.10746299999999999, 0.108153 ]

15.61472

6.31363

5.54514

32

4

12

0.1136

41.96

298.6061

16.49

0.3738

-0.2727

0.1012

0.109284

-157.116735

-157.11209

-157.111146

-1.727463

-157.143262

5.983945

-156.916893

-156.9122

-156.911255

-156.943448

-1.723329

-3.2308

-3.0473

-1.7878

-2.8077

0.7192

CC1CO1

C[C@H]1CO1

InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3

InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1

10 H6 C3 O1 C -0.016463 1.518307 0.007714 C -0.027432 0.016577 -0.108897 C 0.772966 -0.701319 -1.108631 O 1.172123 -0.667030 0.262788 H 0.918660 1.929142 -0.382859 H -0.851580 1.954565 -0.551095 H -0.114877 1.825965 1.053978 H -0.935826 -0.473506 0.246828 H 0.444439 -1.672015 -1.478106 H 1.405383 -0.136003 -1.792715

[ -0.40913499999999997, 0.120723, -0.170074, -0.233116, 0.126852, 0.12117399999999999, 0.129656, 0.090042, 0.11283000000000001, 0.111048 ]

18.21931

6.63877

5.92459

32

4

10

1.812

35.01

267.2979

14.764

0.3685

-0.2633

0.1052

0.085275

-193.039603

-193.035186

-193.034242

-1.43307

-193.065979

-22.354508

-192.826452

-192.821991

-192.821046

-192.852862

-1.428796

-3.6342

-3.3312

-2.7326

-3.5456

-2.1893

CN1CC1

InChI=1S/C3H7N/c1-4-2-3-4/h2-3H2,1H3

11 H7 C3 N1 C -0.052755 1.474196 0.009991 N 0.019405 0.021899 0.063349 C 1.325110 -0.564468 -0.214207 C 0.780518 -0.540580 1.172428 H 0.867842 1.971761 0.362973 H -0.238452 1.790950 -1.021429 H -0.886834 1.819390 0.629504 H 1.319929 -1.481868 -0.796020 H 2.152028 0.110202 -0.432852 H 1.245636 0.149961 1.874992 H 0.370134 -1.440204 1.622334

[ -0.30548000000000003, -0.052393999999999996, -0.212112, -0.212112, 0.093306, 0.12253399999999999, 0.12253399999999999, 0.11610699999999999, 0.105754, 0.105754, 0.11610699999999999 ]

16.58914

7.18798

6.11415

32

4

11

1.1353

39.02

270.5508

15.298

0.3271

-0.2304

0.0968

0.097671

-173.147782

-173.143343

-173.142399

-1.521694

-173.174073

29.143681

-172.942827

-172.938345

-172.937401

-172.969147

-1.512735

-4.0448

-4.0405

-2.6001

-4.8511

-6.0575

OC1CC1

InChI=1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2

10 H6 C3 O1 O 0.215776 1.353869 -0.106951 C 0.016281 -0.028327 -0.029157 C -0.390815 -0.714970 1.243157 C -1.351181 -0.642804 0.062736 H -0.436423 1.790628 0.450068 H 0.749812 -0.524040 -0.656248 H 0.059594 -1.668405 1.497292 H -0.613694 -0.088480 2.101706 H -2.198219 0.030584 0.154115 H -1.563959 -1.546404 -0.498265

[ -0.422413, 0.175616, -0.29637, -0.296383, 0.281172, 0.107916, 0.116753, 0.10847899999999999, 0.10847599999999999, 0.116755 ]

16.79477

6.71015

5.86781

32

4

10

1.3894

34.64

263.966

15.679

0.3166

-0.239

0.0775

0.085106

-193.034988

-193.030356

-193.029411

-1.428455

-193.061689

-22.120448

-192.82628

-192.821614

-192.82067

-192.852994

-1.428624

-5.7016

-5.5831

-4.7504

-6.7096

-5.0626

C1CCC1

InChI=1S/C4H8/c1-2-4-3-1/h1-4H2

12 H8 C4 C -0.025430 1.540326 -0.042159 C 1.525644 1.504200 0.041213 C 1.421467 0.061468 0.608449 C -0.026388 -0.010710 0.049351 H -0.465914 1.996399 0.849629 H -0.479002 2.000282 -0.923654 H 1.982483 1.513753 -0.953032 H 2.021914 2.259866 0.655221 H 2.142917 -0.679564 0.255315 H 1.431059 0.057515 1.702619 H -0.790534 -0.485303 0.669966 H -0.052332 -0.472384 -0.942364

[ -0.191987, -0.191987, -0.191987, -0.191987, 0.09923699999999999, 0.09275000000000001, 0.09923699999999999, 0.09275000000000001, 0.09275000000000001, 0.09923699999999999, 0.09275000000000001, 0.09923699999999999 ]

10.66107

6.30452

32

4

12

0

41.83

268.4432

14.696

0.3938

-0.2982

0.0956

0.110511

-157.115484

-157.111322

-157.110378

-1.726212

-157.141657

6.669185

-156.915315

-156.911112

-156.910168

-156.941506

-1.721751

-2.5987

-2.3676

-1.1991

-2.2403

1.3119

C1COC1

InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2

10 H6 C3 O1 C -0.034898 1.552595 -0.085077 C 1.493492 1.454597 0.101147 O 1.427259 0.023490 0.272549 C -0.006348 0.022365 0.109446 H -0.565792 2.113017 0.685915 H -0.366284 1.893934 -1.066923 H 2.100317 1.735257 -0.768983 H 1.900231 1.955066 0.988967 H -0.519878 -0.355952 1.002359 H -0.319701 -0.575674 -0.755593

[ -0.257917, -0.051336, -0.269739, -0.051336, 0.112505, 0.11250299999999999, 0.10132899999999999, 0.10133099999999999, 0.10133099999999999, 0.10132899999999999 ]

12.06545

11.77731

6.71997

32

4

10

1.7978

34.56

236.9759

12.915

0.3283

-0.2424

0.0859

0.086675

-193.034094

-193.029968

-193.029024

-1.427561

-193.060777

-18.77959

-192.820447

-192.816302

-192.815358

-192.84709

-1.422791

-3.4227

-3.1458

-2.4974

-3.6223

-2.1669

CC(C)=NO

CC(=NO)C

InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3

12 H7 C3 N1 O1 C -0.102554 1.499071 -0.001336 C -0.005198 -0.003431 -0.027235 C -0.006885 -0.768907 1.264347 N 0.081868 -0.692028 -1.100873 O 0.074391 0.132154 -2.241953 H 0.783421 1.946909 -0.463540 H -0.961504 1.836141 -0.590220 H -0.198542 1.874630 1.019316 H -0.926200 -0.572979 1.829825 H 0.072562 -1.840648 1.075169 H 0.829372 -0.455533 1.901331 H 0.139759 -0.512543 -2.953893

[ -0.46566799999999997, 0.372315, -0.456563, -0.157798, -0.402674, 0.147442, 0.1481, 0.116076, 0.12834199999999998, 0.13750099999999998, 0.128327, 0.30460000000000004 ]

8.63483

4.11977

2.88825

40

5

12

0.6875

45.37

452.5112

21.616

0.2584

-0.2392

0.0192

0.100501

-248.375248

-248.368823

-248.367879

-1.684581

-248.405354

-14.940537

-248.109892

-248.103416

-248.102471

-248.139949

-1.677317

-4.5843

-4.5192

-3.1456

-5.3859

-3.7278

N1C=CC=C1

[nH]1cccc1

InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H

10 H5 C4 N1 N -0.008297 1.353628 0.009960 C 1.280333 1.824574 -0.000225 C 2.122166 0.736989 -0.014456 C 1.308499 -0.431096 -0.012842 C -0.003428 -0.018369 0.002357 H -0.832432 1.927727 0.021230 H 1.484718 2.883126 0.003543 H 3.200669 0.773431 -0.024884 H 1.648106 -1.455397 -0.021804 H -0.925516 -0.576971 0.008394

[ -0.21443099999999998, -0.088833, -0.13644499999999998, -0.13644499999999998, -0.088832, 0.260046, 0.112688, 0.089782, 0.089782, 0.112688 ]

9.17136

9.04195

4.5531

36

5

10

1.8689

43.14

303.9808

14.821

0.2528

-0.2029

0.0499

0.082433

-210.101789

-210.097816

-210.096872

-1.629475

-210.12818

25.455086

-209.847401

-209.843381

-209.842436

-209.87381

-1.627294

-6.956

-7.026

-5.6677

-5.9916

-3.4185

N1C=CN=C1

[nH]1ccnc1

InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)

9 H4 C3 N2 N -0.009961 1.356362 0.010009 C 1.295354 1.795756 -0.000470 C 2.055505 0.656374 -0.014229 N 1.253857 -0.462751 -0.012609 C 0.023012 -0.007064 0.002001 H -0.831957 1.936184 0.021326 H 1.545540 2.843450 0.002891 H 3.131774 0.575698 -0.025242 H -0.876679 -0.604145 0.007508

[ -0.225464, -0.103646, -0.073373, -0.24801199999999998, 0.019511999999999998, 0.266773, 0.127168, 0.10801899999999999, 0.129022 ]

9.77329

9.41192

4.7946

36

5

9

3.6193

39.13

283.6817

13.371

0.2585

-0.2253

0.0332

0.071145

-226.160842

-226.157088

-226.156144

-1.451712

-226.187104

31.256041

-225.900985

-225.897192

-225.896248

-225.927262

-1.44435

-10.8201

-10.8956

-9.9496

-9.3662

-8.1907

O1C=CC=C1

o1cccc1

InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H

9 H4 C4 O1 O -0.032558 1.350651 0.009674 C 1.253192 1.791677 -0.000304 C 2.116647 0.743756 -0.014415 C 1.303978 -0.438524 -0.012833 C 0.016296 -0.007772 0.001913 H 1.379511 2.861611 0.004274 H 3.193764 0.798655 -0.024586 H 1.638589 -1.463833 -0.021569 H -0.937363 -0.508999 0.008439

[ -0.133897, 0.001573, -0.177809, -0.177808, 0.001573, 0.13339399999999998, 0.10979000000000001, 0.10979000000000001, 0.13339399999999998 ]

9.50228

9.29497

4.69874

36

5

9

0.5571

39.2

289.005

13.358

0.2445

-0.2246

0.0199

0.069883

-229.969129

-229.965414

-229.96447

-1.51637

-229.995393

-8.518032

-229.702854

-229.6991

-229.698156

-229.729131

-1.515183

-3.4253

-3.2513

-2.2823

-1.9561

0.1118

O1C=CN=C1

o1ccnc1

InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H

8 H3 C3 N1 O1 O -0.038083 1.356440 0.009752 C 1.264970 1.768553 -0.000617 C 2.049558 0.666300 -0.014060 N 1.242271 -0.467321 -0.012375 C 0.040198 0.005616 0.001836 H 1.435139 2.830953 0.003408 H 3.125329 0.597830 -0.024808 H -0.893877 -0.533422 0.007969

[ -0.13627699999999998, -0.026164999999999997, -0.10193, -0.253693, 0.08702599999999999, 0.149009, 0.12848199999999999, 0.153549 ]

10.10926

9.69372

4.94857

36

5

8

1.5081

35.17

269.2444

12.04

0.2519

-0.2509

0.001

0.058593

-246.02915

-246.025614

-246.024669

-1.339575

-246.055309

-3.824004

-245.758245

-245.754676

-245.753731

-245.784414

-1.334046

-4.2264

-4.0868

-3.2867

-2.8803

-3.2989

CC(C)(C)C

InChI=1S/C5H12/c1-5(2,3)4/h1-4H3

17 H12 C5 C -0.018590 1.534863 0.010399 C 0.002103 -0.004137 0.001970 C 0.746440 -0.513908 1.248876 C -1.441902 -0.536736 0.013115 C 0.722350 -0.500496 -1.264456 H 0.997769 1.944205 0.004355 H -0.541819 1.928414 -0.868199 H -0.527584 1.918884 0.901485 H 0.255496 -0.176027 2.168331 H 0.778154 -1.608924 1.270889 H 1.779648 -0.149758 1.269440 H -1.998719 -0.188888 -0.864081 H -1.459569 -1.632272 0.006499 H -1.980888 -0.199796 0.905616 H 1.754825 -0.135540 -1.301181 H 0.753970 -1.595240 -1.298223 H 0.213582 -0.153439 -2.170672

[ -0.389725, 0.283706, -0.389729, -0.38970499999999997, -0.389745, 0.10627, 0.106263, 0.10625499999999999, 0.106277, 0.106252, 0.106253, 0.106275, 0.106265, 0.10627099999999999, 0.106281, 0.106264, 0.10627 ]

4.4178

4.41753

4.41717

42

5

17

0.0003

56.01

486.2719

26.084

0.3882

-0.3145

0.0737

0.158836

-197.632222

-197.625241

-197.624297

-2.395086

-197.661411

-40.273609

-197.388683

-197.381616

-197.380672

-197.417934

-2.39254

-2.1602

-1.8464

-0.4597

-1.8619

2.4952

CC(C)(C)O

InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

15 H10 C4 O1 C -0.008560 1.542701 0.001527 C 0.005068 0.007026 0.018562 C 0.761377 -0.518392 1.247664 C -1.420128 -0.549332 -0.021160 O 0.625905 -0.483637 -1.176571 H 1.013614 1.940208 0.002811 H -0.514597 1.907025 -0.897058 H -0.522148 1.948825 0.879183 H 0.281306 -0.201655 2.179436 H 0.799655 -1.611317 1.230225 H 1.790969 -0.140729 1.260830 H -1.938548 -0.199107 -0.918283 H -1.399376 -1.642591 -0.045638 H -1.988507 -0.230597 0.857265 H 1.531112 -0.154880 -1.192102

[ -0.40211199999999997, 0.360402, -0.402113, -0.37973, -0.457482, 0.09937499999999999, 0.12014799999999999, 0.111873, 0.111873, 0.12014799999999999, 0.09937599999999999, 0.118795, 0.118794, 0.10840699999999999, 0.272245 ]

4.69474

4.66938

4.47909

42

5

15

1.384

49.04

449.0573

25.128

0.3265

-0.2601

0.0664

0.134977

-233.560626

-233.553779

-233.552834

-2.106229

-233.589759

-74.476762

-233.307642

-233.300749

-233.299805

-233.336788

-2.107407

-4.4245

-4.1888

-3.1009

-5.7396

-3.0703

CC(=O)C#C

InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3

9 H4 C4 O1 C -0.006939 1.495596 -0.010634 C -0.029862 -0.015946 0.062487 O -0.088152 -0.632151 1.103348 C 0.023370 -0.702567 -1.220624 C 0.067381 -1.260583 -2.286231 H 0.904298 1.832819 -0.516554 H -0.853385 1.855569 -0.605528 H -0.052378 1.910998 0.996959 H 0.104669 -1.770360 -3.218326

[ -0.479114, 0.268536, -0.268776, 0.25909299999999996, -0.444413, 0.150297, 0.150217, 0.146238, 0.21792199999999998 ]

10.21876

4.04324

2.94978

36

5

9

2.8579

42.02

416.7799

18.723

0.2079

-0.2654

-0.0575

0.065175

-229.927277

-229.921622

-229.920677

-1.474518

-229.955843

18.218871

-229.662192

-229.656485

-229.655541

-229.69081

-1.474521

-5.5892

-5.3675

-4.5438

-4.2696

-2.5094

CC(=O)C#N

InChI=1S/C3H3NO/c1-3(5)2-4/h1H3

8 H3 C3 N1 O1 C -0.011711 1.499738 -0.012133 C -0.029197 -0.003387 0.071512 O -0.091640 -0.645929 1.087322 C 0.038311 -0.696903 -1.237486 N 0.091363 -1.229827 -2.262281 H 0.900931 1.833707 -0.518149 H -0.856639 1.848644 -0.616181 H -0.064165 1.921315 0.992038

[ -0.480151, 0.312774, -0.24459499999999998, 0.20921599999999999, -0.292367, 0.16720000000000002, 0.167209, 0.160713 ]

10.16063

4.15847

3.0056

36

5

8

3.3351

37.08

397.7757

16.963

0.2118

-0.3007

-0.0889

0.05451

-246.027383

-246.022024

-246.02108

-1.337808

-246.055769

-2.958041

-245.758693

-245.753289

-245.752345

-245.787125

-1.334494

-6.1828

-5.8749

-5.5539

-4.294

-2.7474

NC(=O)C#C

InChI=1S/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)

8 H3 C3 N1 O1 N -0.041339 1.336478 0.008779 C 0.065684 -0.022497 0.001142 O 1.124203 -0.617777 -0.011613 C -1.222828 -0.708749 0.009719 C -2.263186 -1.310956 0.016438 H 0.804149 1.883101 0.003742 H -0.934172 1.797183 0.019499 H -3.175032 -1.856969 0.022326

[ -0.519784, 0.29045000000000004, -0.33005599999999996, 0.260978, -0.455451, 0.269233, 0.269781, 0.21484899999999998 ]

11.40916

4.14704

3.0415

36

5

8

3.7167

38.29

390.4619

18.527

0.2352

-0.2629

-0.0277

0.054731

-245.997884

-245.992256

-245.991312

-1.308309

-246.026404

15.09602

-245.730187

-245.724511

-245.723567

-245.758755

-1.305988

-7.9289

-7.865

-7.1168

-7.505

-7.1305

CC(=O)C=O

InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3

9 H4 C3 O2 C -0.431261 1.305867 -0.127586 C 0.252857 -0.010270 0.131389 O 0.698721 -0.368903 1.196047 C 0.389789 -0.967737 -1.062262 O -0.016113 -0.715643 -2.165837 H 0.100066 1.853245 -0.913326 H -1.442704 1.130694 -0.509234 H -0.467576 1.895482 0.788365 H 0.903299 -1.915588 -0.795320

[ -0.478601, 0.303736, -0.26434799999999997, 0.07571399999999999, -0.208638, 0.158933, 0.158933, 0.147007, 0.107264 ]

9.08854

4.42607

3.03169

38

5

9

0.9461

36.51

399.222

17.806

0.1574

-0.2538

-0.0964

0.064992

-267.10335

-267.097658

-267.096714

-1.432784

-267.132534

-65.099203

-266.825131

-266.819414

-266.81847

-266.854286

-1.42918

-5.8749

-5.2417

-5.7002

-3.9215

-2.8863

NC(=O)C=O

InChI=1S/C2H3NO2/c3-2(5)1-4/h1H,(H2,3,5)

8 H3 C2 N1 O2 N -0.055255 1.325485 0.008972 C 0.089145 -0.029265 0.000674 O 1.146254 -0.615571 -0.011848 C -1.265720 -0.766236 0.009701 O -1.346337 -1.959937 0.004632 H 0.769157 1.903871 0.004481 H -0.955423 1.772386 0.019794 H -2.171759 -0.113973 0.021377

[ -0.5172100000000001, 0.319772, -0.319968, 0.09805599999999999, -0.20027699999999998, 0.275105, 0.26827799999999996, 0.07624299999999999 ]

10.84211

4.27948

3.06837

38

5

8

5.1668

33.39

381.9882

17.525

0.177

-0.2533

-0.0763

0.054577

-283.16874

-283.163262

-283.162318

-1.261358

-283.197298

-64.649645

-282.887267

-282.881745

-282.880801

-282.915867

-1.254788

-10.9845

-10.6564

-11.2044

-10.3434

-10.9705

CC(C)C#C

InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3

13 H8 C5 C -0.017634 1.548595 -0.002536 C -0.017192 0.007358 0.032696 C 0.758185 -0.528202 1.252789 C -1.382133 -0.517684 0.007755 C -2.507964 -0.940056 0.004786 H 1.009444 1.926396 -0.026328 H -0.545146 1.922171 -0.883935 H -0.512430 1.953399 0.885606 H 0.493662 -0.349042 -0.872659 H 0.289685 -0.193454 2.183347 H 0.778334 -1.621025 1.257837 H 1.789525 -0.161817 1.235750 H -3.499982 -1.318102 -0.007236

[ -0.375564, -0.118477, -0.375559, 0.337406, -0.49432899999999996, 0.112341, 0.125214, 0.125408, 0.106473, 0.125407, 0.125215, 0.11233699999999999, 0.194127 ]

7.92874

3.8272

2.82581

38

5

13

0.6578

51.2

481.9854

22.569

0.316

-0.2589

0.0571

0.112471

-195.186772

-195.180446

-195.179502

-1.950728

-195.215658

33.08617

-194.940064

-194.933677

-194.932732

-194.968998

-1.952297

-3.8032

-3.7487

-1.978

-3.0857

0.5213

CC(C)C#N

InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3

12 H7 C4 N1 C -0.002424 1.550358 0.010562 C -0.018566 0.010044 -0.022618 C -1.450453 -0.557662 0.012933 C 0.701257 -0.485832 -1.201728 N 1.261909 -0.871268 -2.136197 H 1.019595 1.936732 0.003497 H -0.529728 1.961416 -0.854984 H -0.501343 1.903468 0.917559 H 0.524819 -0.362225 0.855255 H -2.024279 -0.214287 -0.852519 H -1.444383 -1.650269 0.007541 H -1.958055 -0.217259 0.919968

[ -0.380764, -0.11361, -0.380773, 0.265155, -0.322391, 0.138376, 0.13794199999999998, 0.12496000000000002, 0.12985000000000002, 0.137939, 0.138365, 0.12495099999999999 ]

7.90009

3.95466

2.88643

38

5

12

3.9512

46.23

460.694

20.467

0.3545

-0.318

0.0365

0.102281

-211.295796

-211.289821

-211.288877

-1.822936

-211.324525

6.833965

-211.044592

-211.03857

-211.037626

-211.073356

-1.820297

-6.2235

-6.156

-4.8441

-5.5584

-2.5195

CC(N)C#N

C[C@@H](N)C#N

InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3

InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m1/s1

11 H6 C3 N2 C -0.010643 1.541287 0.007221 C -0.002038 0.007560 0.038635 N 0.762687 -0.471018 1.192509 C -1.385420 -0.520993 -0.001941 N -2.456808 -0.956361 0.006950 H 1.020435 1.901066 0.003924 H -0.528732 1.911935 -0.880315 H -0.518495 1.941504 0.890132 H 0.504188 -0.358055 -0.862761 H 0.300707 -0.183649 2.051553 H 0.781490 -1.486703 1.204282

[ -0.37080599999999997, -0.095207, -0.490579, 0.247726, -0.32197899999999996, 0.139342, 0.138459, 0.132818, 0.135437, 0.24007799999999999, 0.24471199999999999 ]

8.30095

3.97615

2.93764

38

5

11

2.7429

42.87

440.0738

19.946

0.2983

-0.2704

0.0278

0.091554

-227.338075

-227.332253

-227.331309

-1.628399

-227.366638

20.646954

-227.085481

-227.079608

-227.078664

-227.114087

-1.624658

-7.4969

-7.5548

-6.2716

-7.3795

-6.3353

CC(O)C#C

C[C@@H](O)C#C

InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3

InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3/t4-/m1/s1

11 H6 C4 O1 C -0.007543 1.555661 0.086506 C 0.012075 0.020966 0.049359 O -1.291503 -0.527851 0.221264 C 0.650934 -0.477187 -1.174305 C 1.139027 -0.865773 -2.202055 H 1.008242 1.959695 0.049297 H -0.562722 1.951920 -0.769781 H -0.493282 1.889294 1.007041 H 0.578120 -0.344649 0.914589 H -1.785165 -0.359033 -0.589094 H 1.580789 -1.223651 -3.099194

[ -0.38681099999999996, -0.009018, -0.413331, 0.308396, -0.47881, 0.127277, 0.11867399999999999, 0.126769, 0.121251, 0.284148, 0.201455 ]

8.55919

3.89952

2.91869

38

5

11

1.3582

44.03

444.6452

21.306

0.3001

-0.2665

0.0336

0.088908

-231.108368

-231.102292

-231.101348

-1.655063

-231.137061

3.151961

-230.852136

-230.846007

-230.845063

-230.880867

-1.660277

-5.3347

-5.3007

-3.9109

-5.9168

-3.9885

CC(O)C#N

C[C@@H](O)C#N

InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3

InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3/t3-/m1/s1

10 H5 C3 N1 O1 C -0.009925 1.549519 0.007322 C 0.007405 0.017220 0.050313 O 0.720857 -0.496305 1.158646 C -1.369951 -0.523559 0.008944 N -2.450816 -0.932331 0.007169 H 1.018923 1.916304 0.027241 H -0.502615 1.909694 -0.899980 H -0.548004 1.953776 0.870537 H 0.536028 -0.364942 -0.829709 H 0.277026 -0.206445 1.964218

[ -0.39744199999999996, 0.011784, -0.402894, 0.247225, -0.313726, 0.139959, 0.142819, 0.132079, 0.145109, 0.29508599999999996 ]

8.55908

4.01671

2.97882

38

5

10

3.269

39.28

424.3395

19.252

0.3166

-0.3051

0.0115

0.078602

-247.214861

-247.209162

-247.208218

-1.52474

-247.243338

-21.426051

-246.953976

-246.948232

-246.947288

-246.982489

-1.525589

-7.4348

-7.4146

-6.4072

-8.0742

-6.6115

CC(C)C=O

InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

13 H8 C4 O1 C -0.026296 1.538771 -0.007837 C 0.014689 0.000953 0.001660 C 0.747379 -0.533889 1.244205 C -1.402113 -0.538593 -0.015578 O -1.876205 -1.235824 -0.873996 H 0.988237 1.946251 0.037055 H -0.507251 1.921534 -0.912856 H -0.577565 1.923609 0.857964 H 0.505847 -0.364211 -0.906191 H 0.229584 -0.239094 2.164311 H 0.816927 -1.625595 1.229734 H 1.762672 -0.128466 1.290508 H -2.008615 -0.227927 0.871217

[ -0.398043, -0.040884, -0.398015, 0.170986, -0.24686000000000002, 0.12494899999999999, 0.12968000000000002, 0.12112, 0.096661, 0.12111899999999999, 0.129715, 0.12494899999999999, 0.064624 ]

7.66289

3.70925

2.79937

40

5

13

2.6921

46.58

482.0475

21.434

0.2281

-0.2469

-0.0188

0.112328

-232.364952

-232.358577

-232.357633

-1.911101

-232.394589

-50.575779

-232.103613

-232.097156

-232.096212

-232.133344

-1.907566

-5.0989

-4.6398

-4.2065

-4.3753

-1.8316

CC(O)C=O

C[C@@H](O)C=O

InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3

InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1

11 H6 C3 O2 C -0.054831 1.460328 -0.170686 C 0.071057 -0.035245 0.112258 O 0.582045 -0.333167 1.401763 C -1.276393 -0.743830 0.030512 O -2.118558 -0.496432 -0.791634 H 0.931581 1.930914 -0.233532 H -0.577140 1.612909 -1.118356 H -0.624443 1.947761 0.625737 H 0.696875 -0.500716 -0.671595 H 1.456033 0.060667 1.478586 H -1.407232 -1.533886 0.802112

[ -0.402765, 0.046780999999999996, -0.433064, 0.160801, -0.243754, 0.109651, 0.145345, 0.13251000000000002, 0.09770899999999999, 0.290844, 0.095942 ]

8.31096

4.07963

2.92918

40

5

11

2.8354

39.16

432.1489

20.344

0.2271

-0.255

-0.0279

0.088443

-268.287661

-268.281505

-268.280561

-1.616549

-268.316982

-81.47447

-268.017231

-268.011023

-268.010079

-268.046604

-1.617092

-6.2986

-5.8929

-5.7372

-6.8125

-5.7463

CN(C)C=O

InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3

12 H7 C3 N1 O1 C -0.097765 1.449173 0.045620 N 0.010431 0.003738 -0.000706 C 0.053230 -0.714321 1.252649 C 0.067287 -0.640672 -1.200608 O 0.036364 -0.110065 -2.291092 H 0.756507 1.887471 0.576474 H -0.116486 1.816321 -0.980492 H -1.016411 1.755215 0.561514 H -0.854536 -0.536577 1.843902 H 0.132977 -1.786963 1.058514 H 0.916373 -0.407378 1.857613 H 0.147622 -1.738013 -1.068051

[ -0.339028, -0.025664, -0.331702, 0.15601399999999999, -0.34027599999999997, 0.123719, 0.169378, 0.12371299999999999, 0.128214, 0.137559, 0.12822, 0.069853 ]

8.9331

4.19405

2.96046

40

5

12

3.7163

44.42

441.85

19.918

0.2751

-0.2424

0.0327

0.10227

-248.430371

-248.424309

-248.423365

-1.739704

-248.459383

-45.543523

-248.158307

-248.152191

-248.151247

-248.187378

-1.725732

-5.8499

-5.5581

-4.9237

-5.869

-4.3256

CC(=O)CO

InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

11 H6 C3 O2 C -0.017088 1.442811 0.032255 C -0.055445 -0.065606 -0.023760 O -0.173799 -0.761962 0.962231 C 0.060681 -0.736152 -1.388253 O 0.008778 -2.125744 -1.277495 H 0.920629 1.814639 -0.395222 H -0.830505 1.865423 -0.567804 H -0.109120 1.780490 1.064937 H -0.750151 -0.352351 -2.030561 H 1.003129 -0.403890 -1.855929 H -0.090633 -2.294510 -0.326080

[ -0.478234, 0.362966, -0.307214, -0.126028, -0.41864599999999996, 0.148195, 0.14823899999999998, 0.151978, 0.112789, 0.112786, 0.293169 ]

10.13982

3.81346

2.86965

40

5

11

2.9514

39.33

440.1727

19.824

0.2437

-0.2699

-0.0262

0.088924

-268.301176

-268.295084

-268.29414

-1.630064

-268.331307

-88.208269

-268.02795

-268.021757

-268.020813

-268.058964

-1.627811

-6.6374

-6.1503

-6.2589

-6.5495

-5.6989

CCC(C)=O

CCC(=O)C

InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3

13 H8 C4 O1 C -0.043841 1.540998 -0.039138 C 0.027651 0.018858 0.047788 C 0.768146 -0.488422 1.280008 C 0.878502 -1.997463 1.423933 O 1.241791 0.266513 2.097887 H 0.957965 1.976902 -0.068160 H -0.584477 1.853560 -0.936904 H -0.551736 1.957378 0.834405 H -0.976928 -0.427099 0.053532 H 0.518535 -0.408065 -0.838094 H 1.399250 -2.426782 0.560532 H 1.420012 -2.244494 2.337764 H -0.117506 -2.453607 1.451420

[ -0.37188099999999996, -0.27427599999999996, 0.386407, -0.472442, -0.28971199999999997, 0.131015, 0.108122, 0.131207, 0.118573, 0.118396, 0.136522, 0.14179899999999998, 0.136271 ]

9.55216

3.57844

2.7341

40

5

13

2.6168

46.19

489.8518

21.716

0.2351

-0.2423

-0.0072

0.112006

-232.377706

-232.371073

-232.370129

-1.923855

-232.408256

-56.639399

-232.113508

-232.106821

-232.105877

-232.144146

-1.917461

-5.5967

-5.2288

-4.5939

-5.4712

-2.9513

CCC(N)=O

CCC(=O)N

InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)

12 H7 C3 N1 O1 C -0.002201 1.533443 -0.059604 C -0.032358 0.012062 0.068403 C 0.696661 -0.481965 1.318283 N 0.981040 -1.820342 1.319847 O 1.003921 0.246062 2.241367 H 1.021112 1.895252 -0.191827 H -0.597072 1.862064 -0.916456 H -0.397288 1.999207 0.845452 H -1.069361 -0.345529 0.130408 H 0.399472 -0.469068 -0.817770 H 0.632820 -2.439176 0.608748 H 1.357080 -2.222178 2.163035

[ -0.36627000000000004, -0.289529, 0.41260399999999997, -0.5201549999999999, -0.35458599999999996, 0.126965, 0.10542699999999999, 0.140316, 0.122931, 0.109302, 0.2545, 0.258494 ]

9.78802

3.78441

2.84416

40

5

12

3.499

42.54

457.447

21.374

0.2793

-0.2438

0.0355

0.101847

-248.448467

-248.441988

-248.441044

-1.7578

-248.478935

-60.186446

-248.182055

-248.175522

-248.174577

-248.212577

-1.74948

-7.6704

-7.4564

-6.865

-8.5434

-7.4105

CNC(C)=O

CNC(=O)C

InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)

12 H7 C3 N1 O1 C 0.006199 1.459332 -0.038939 N -0.064116 0.014230 -0.120469 C -1.205954 -0.681968 0.161171 C -1.089827 -2.192849 0.020958 O -2.244829 -0.144431 0.499944 H 0.750540 1.783725 0.697156 H 0.256920 1.903953 -1.008762 H -0.978560 1.811214 0.270822 H 0.758210 -0.495437 -0.394640 H -0.099097 -2.535431 -0.289700 H -1.340977 -2.653959 0.979729 H -1.829031 -2.534839 -0.708131

[ -0.330877, -0.302776, 0.40906299999999995, -0.47802799999999995, -0.371008, 0.12327099999999999, 0.12326699999999999, 0.17238099999999998, 0.243, 0.106933, 0.152389, 0.152386 ]

10.01185

3.84195

2.87635

40

5

12

3.5402

43.61

458.9803

20.967

0.2805

-0.2418

0.0387

0.101735

-248.443503

-248.436899

-248.435955

-1.752836

-248.474272

-54.905958

-248.173765

-248.167112

-248.166167

-248.204589

-1.74119

-6.9608

-6.7637

-6.0412

-7.7409

-6.7919

CNC(N)=O

CNC(=O)N

InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)

11 H6 C2 N2 O1 C 0.009226 1.450218 -0.031945 N -0.014295 -0.000546 -0.017827 C -1.215766 -0.672524 0.044219 N -1.097334 -2.046449 -0.159977 O -2.285993 -0.128937 0.241960 H 0.896590 1.818850 0.491209 H 0.002340 1.863885 -1.049142 H -0.885627 1.799433 0.483533 H 0.752573 -0.475066 -0.467193 H -0.248823 -2.487722 0.163757 H -1.934196 -2.538984 0.114829

[ -0.320553, -0.32630000000000003, 0.44315000000000004, -0.5598139999999999, -0.385845, 0.11875000000000001, 0.120168, 0.16794199999999998, 0.23865000000000003, 0.244639, 0.25921299999999997 ]

10.44045

4.04692

2.98547

40

5

11

3.5648

39.51

428.404

20.274

0.3034

-0.2436

0.0599

0.091713

-264.504487

-264.498452

-264.497508

-1.577004

-264.533633

-53.23966

-264.233608

-264.227501

-264.226557

-264.262862

-1.564505

-9.3834

-9.2198

-8.7822

-10.0318

-9.7504

COC(C)=N

CO[C](C)[NH]

InChI=1S/C3H7NO/c1-3(4)5-2/h4H,1-2H3

12 H7 C3 N1 O1 C -0.091607 1.375400 -0.007294 O -0.069645 -0.048316 -0.111488 C 0.681146 -0.561427 -1.107325 C 0.604053 -2.067015 -1.087669 N 1.326455 0.192663 -1.899677 H 0.914639 1.768437 0.162575 H -0.485628 1.826246 -0.922352 H -0.739714 1.600074 0.841106 H -0.434301 -2.392422 -1.203252 H 1.206271 -2.500500 -1.887456 H 0.956513 -2.449767 -0.125018 H 1.835041 -0.361044 -2.584861

[ -0.22202899999999998, -0.22588899999999998, 0.40052499999999996, -0.457987, -0.524658, 0.13561299999999998, 0.135604, 0.122801, 0.14596699999999999, 0.125501, 0.14596599999999998, 0.218587 ]

9.69683

4.1533

3.01703

40

5

12

1.1876

43.57

443.1687

20.256

0.2948

-0.2595

0.0352

0.102062

-248.416462

-248.410358

-248.409414

-1.725795

-248.445651

-39.646194

-248.148963

-248.142791

-248.141847

-248.178237

-1.716388

-4.4078

-4.2079

-3.263

-3.9464

-2.8925

COC(C)=O

COC(=O)C

InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3

11 H6 C3 O2 C 0.072953 1.388409 0.064420 O 0.210491 -0.037400 0.046127 C 0.501028 -0.572243 -1.159753 C 0.622187 -2.073783 -1.060307 O 0.639222 0.082244 -2.161573 H 1.000297 1.870626 -0.255321 H -0.733390 1.707821 -0.600805 H -0.157513 1.651541 1.096930 H -0.313300 -2.502029 -0.689419 H 0.856466 -2.484303 -2.041574 H 1.406517 -2.340555 -0.346343

[ -0.234953, -0.22500599999999998, 0.429062, -0.47714000000000006, -0.349916, 0.139619, 0.139618, 0.131082, 0.149753, 0.148133, 0.149749 ]

10.20392

4.16834

3.07281

40

5

11

1.7569

39.33

427.6606

19.501

0.2859

-0.2685

0.0174

0.089436

-268.32127

-268.315051

-268.314106

-1.650158

-268.351214

-97.487872

-268.042814

-268.036549

-268.035605

-268.072807

-1.642675

-4.3268

-3.8298

-3.6344

-3.6838

-2.2769

COC(N)=O

COC(=O)N

InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)

10 H5 C2 N1 O2 C -0.026458 1.383058 0.020857 O 0.041396 -0.044395 -0.002775 C 0.667753 -0.560016 -1.090003 N 0.726051 -1.922200 -0.988230 O 1.129524 0.096481 -1.993222 H 0.975298 1.820443 0.023873 H -0.570857 1.762146 -0.847904 H -0.554107 1.638357 0.940436 H 0.126627 -2.384016 -0.325669 H 0.972301 -2.417984 -1.827326

[ -0.228597, -0.24667399999999998, 0.4969, -0.561385, -0.39876000000000006, 0.139341, 0.13816499999999998, 0.12841000000000002, 0.26417799999999997, 0.268422 ]

10.68182

4.39532

3.17969

40

5

10

2.329

35.5

398.5908

19.084

0.3244

-0.2669

0.0575

0.079271

-284.385189

-284.379361

-284.378417

-1.477261

-284.414085

-97.08726

-284.104833

-284.098957

-284.098013

-284.133773

-1.468166

-5.8139

-5.4586

-5.3292

-5.8897

-5.8778

NC(=O)CO

InChI=1S/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)

10 H5 C2 N1 O2 N -0.081156 1.318070 0.012767 C 0.054423 -0.044777 0.081554 O 1.121631 -0.597839 0.209406 C -1.286878 -0.790116 0.061784 O -1.046051 -2.139542 -0.239572 H 0.766234 1.859911 -0.044834 H -0.930213 1.745674 -0.315656 H -1.745597 -0.655213 1.055267 H -1.960261 -0.311492 -0.670263 H -1.856373 -2.630176 -0.076255

[ -0.5230119999999999, 0.39199, -0.32629, -0.169518, -0.38848299999999997, 0.262297, 0.25460299999999997, 0.11645000000000001, 0.089374, 0.292589 ]

10.20696

3.93135

2.9219

40

5

10

4.5676

35.87

418.5967

20.089

0.2733

-0.246

0.0273

0.078222

-284.360325

-284.354148

-284.353204

-1.452397

-284.390143

-85.074855

-284.086038

-284.079812

-284.078868

-284.115905

-1.449371

-11.0445

-10.9594

-10.7219

-13.6416

-14.3119

CC(C)CO

InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

15 H10 C4 O1 C 0.001213 1.549438 0.019524 C -0.000837 0.016991 -0.033747 C -1.424602 -0.550031 0.006704 C 0.741498 -0.494638 -1.268255 O 2.091476 -0.056942 -1.199749 H 1.020798 1.937245 -0.034890 H -0.565931 1.968448 -0.821222 H -0.460144 1.911924 0.943899 H 0.549653 -0.358090 0.839789 H -2.006949 -0.216454 -0.860842 H -1.424438 -1.645442 0.007895 H -1.952954 -0.215055 0.904740 H 0.685706 -1.594888 -1.302165 H 0.245497 -0.112888 -2.177133 H 2.537880 -0.328126 -2.006606

[ -0.379054, 0.053286, -0.392905, -0.058664999999999995, -0.423904, 0.13155, 0.103727, 0.105087, 0.081952, 0.111301, 0.109441, 0.11427599999999999, 0.079459, 0.07897699999999999, 0.285471 ]

7.57282

3.5255

2.65861

42

5

15

1.3149

49.26

516.4357

23.924

0.3418

-0.2629

0.0789

0.136209

-233.551389

-233.544542

-233.543598

-2.096992

-233.581067

-67.662014

-233.296804

-233.289899

-233.288954

-233.326525

-2.096569

-4.257

-3.9955

-2.9108

-5.5278

-2.6816

CC(O)CO

C[C@@H](O)CO

InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1

13 H8 C3 O2 C -0.027752 1.534214 0.006512 C 0.083432 0.012183 0.052590 O 0.958564 -0.482007 -0.966941 C 0.697676 -0.495165 1.359488 O 2.022471 -0.028425 1.522222 H 0.943338 1.988414 0.218416 H -0.373205 1.873540 -0.977169 H -0.747738 1.892564 0.749269 H -0.916718 -0.436970 -0.060405 H 0.767267 -0.014122 -1.785020 H 0.116500 -0.133519 2.213924 H 0.658147 -1.595634 1.362745 H 2.463786 -0.227625 0.686984

[ -0.402812, 0.12392199999999999, -0.44843000000000005, -0.043244, -0.424021, 0.13683099999999998, 0.102459, 0.119837, 0.064944, 0.286136, 0.103922, 0.092058, 0.288398 ]

6.6508

4.19317

3.39441

42

5

13

2.2854

42.01

438.3028

22.072

0.3228

-0.2597

0.0631

0.11345

-269.479234

-269.472993

-269.472049

-1.807576

-269.508213

-101.38324

-269.214591

-269.208263

-269.207319

-269.243654

-1.810264

-5.6941

-5.4068

-4.8333

-7.6689

-6.4862

CCC(C)C

InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3

17 H12 C5 C 0.058790 1.561742 -0.019452 C -0.015440 0.031823 0.003083 C -1.441032 -0.548620 0.050286 C -1.407770 -2.072310 -0.130120 C -2.184005 -0.176598 1.341143 H 1.094356 1.902336 -0.119001 H -0.506896 1.972173 -0.863881 H -0.344080 2.006281 0.895795 H 0.489268 -0.360112 -0.889539 H 0.552549 -0.351394 0.862699 H -2.000316 -0.121537 -0.795597 H -0.855011 -2.550658 0.687754 H -2.417875 -2.495436 -0.137201 H -0.919288 -2.353638 -1.069140 H -3.191002 -0.606996 1.351371 H -1.651973 -0.560106 2.220635 H -2.287938 0.905751 1.460796

[ -0.387938, -0.149106, 0.064453, -0.385907, -0.379515, 0.110263, 0.11162599999999999, 0.11692799999999999, 0.08891099999999999, 0.089184, 0.067691, 0.109814, 0.106915, 0.107372, 0.108307, 0.10895, 0.112053 ]

7.26511

3.32874

2.54491

42

5

17

0.0618

56.26

565.8412

25.169

0.3934

-0.3085

0.085

0.159632

-197.629387

-197.622325

-197.621381

-2.392251

-197.659365

-36.464002

-197.382669

-197.375552

-197.374608

-197.412672

-2.386526

-2.3248

-2.0046

-0.5883

-2.0007

2.4511

CCC(C)O

CC[C@@H](C)O

InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3

InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1

15 H10 C4 O1 C -0.038412 1.556214 0.009358 C 0.019071 0.027161 -0.020742 C 0.731415 -0.527093 -1.254544 C 0.839759 -2.052070 -1.228727 O -0.012265 -0.085144 -2.389738 H 0.968457 1.988634 0.035262 H -0.543770 1.938241 -0.880744 H -0.576530 1.913834 0.892567 H 0.531669 -0.349915 0.872410 H -0.997272 -0.386387 -0.001853 H 1.749093 -0.099430 -1.288262 H 1.341440 -2.424871 -2.129576 H 1.418220 -2.392291 -0.363409 H -0.156168 -2.504439 -1.183089 H 0.430908 -0.409016 -3.179796

[ -0.382306, -0.149687, 0.152439, -0.401008, -0.43361099999999997, 0.10688099999999999, 0.13569399999999998, 0.10610399999999999, 0.089962, 0.10044099999999999, 0.058677999999999994, 0.10081000000000001, 0.11334799999999999, 0.122884, 0.279373 ]

8.11598

3.43678

2.66869

42

5

15

1.3894

49.45

521.8605

23.99

0.335

-0.2617

0.0733

0.136091

-233.555951

-233.549143

-233.548199

-2.101554

-233.585602

-69.904731

-233.300338

-233.293472

-233.292527

-233.330027

-2.100103

-4.4206

-4.1745

-3.0472

-5.7264

-2.8464

COC(C)C

InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3

15 H10 C4 O1 C -0.008576 1.380978 0.094547 O -0.022551 -0.007395 -0.130626 C -1.302433 -0.619978 -0.020883 C -1.186873 -1.978858 -0.703039 C -1.755878 -0.746628 1.437145 H 1.003215 1.732581 -0.124435 H -0.715115 1.908383 -0.566743 H -0.249091 1.649672 1.133847 H -2.037380 -0.004322 -0.568842 H -0.447928 -2.599456 -0.185969 H -2.147510 -2.502255 -0.691026 H -0.865242 -1.858607 -1.740778 H -2.733215 -1.236749 1.492051 H -1.036213 -1.344838 2.005447 H -1.848984 0.229355 1.921981

[ -0.233061, -0.241083, 0.161805, -0.384849, -0.390428, 0.124584, 0.09965199999999999, 0.10363299999999999, 0.059687, 0.122123, 0.10993399999999999, 0.119603, 0.11319000000000001, 0.121239, 0.11397199999999999 ]

7.55335

3.78323

2.80566

42

5

15

1.0758

49.8

507.9614

23.573

0.3336

-0.2476

0.086

0.135681

-233.545899

-233.539034

-233.53809

-2.091502

-233.57582

-59.784266

-233.284283

-233.277348

-233.276404

-233.314262

-2.084048

-2.7189

-2.4074

-1.2733

-2.9484

-0.0907

CC1(C)CC1

InChI=1S/C5H10/c1-5(2)3-4-5/h3-4H2,1-2H3

15 H10 C5 C -0.039132 1.504563 0.049789 C 0.009859 -0.011139 0.012486 C -1.241680 -0.666630 -0.539900 C 1.338034 -0.668957 -0.274004 C 0.751264 -0.722216 1.118626 H 0.886330 1.924900 0.455794 H -0.181839 1.920457 -0.954893 H -0.868321 1.858157 0.674396 H -1.435709 -0.343444 -1.569764 H -1.153268 -1.757578 -0.544338 H -2.122214 -0.405708 0.059514 H 1.343984 -1.582352 -0.860051 H 2.201969 -0.033291 -0.439293 H 1.219496 -0.122460 1.892466 H 0.361533 -1.671537 1.471719

[ -0.44752000000000003, 0.39102000000000003, -0.447519, -0.292637, -0.292639, 0.109883, 0.111882, 0.111881, 0.111881, 0.109882, 0.111882, 0.105501, 0.105501, 0.105501, 0.105501 ]

6.14183

5.17679

3.79297

40

5

15

0.1068

52.92

439.1643

22.258

0.3526

-0.2633

0.0893

0.137025

-196.409349

-196.403398

-196.402453

-2.172759

-196.437676

-2.497148

-196.161917

-196.155902

-196.154958

-196.19028

-2.169962

-3.1843

-2.9531

-1.5207

-2.7482

1.3346

CC1(C)CO1

InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3

13 H8 C4 O1 C -0.039703 1.509550 -0.041122 C -0.030236 -0.003353 -0.064984 C -1.246132 -0.683566 0.525312 C 0.789372 -0.711292 -1.060276 O 1.225468 -0.600590 0.297123 H 0.889928 1.909485 -0.452966 H -0.879527 1.903501 -0.623766 H -0.144486 1.875906 0.986044 H -2.152187 -0.410126 -0.026295 H -1.134126 -1.770054 0.497470 H -1.385866 -0.380555 1.568828 H 0.507127 -1.713869 -1.380850 H 1.370881 -0.143693 -1.786409

[ -0.448442, 0.437017, -0.448442, -0.221445, -0.27208699999999997, 0.12609599999999999, 0.11878000000000001, 0.124348, 0.11878000000000001, 0.126097, 0.124346, 0.10747599999999999, 0.10747599999999999 ]

6.49534

5.52329

3.9108

40

5

13

1.8235

45.7

405.521

20.719

0.3505

-0.2596

0.091

0.112851

-232.335768

-232.329981

-232.329037

-1.881917

-232.364091

-32.673575

-232.074468

-232.068623

-232.067679

-232.102829

-1.878421

-3.8708

-3.5412

-2.7182

-3.8866

-1.8813

CC1(O)CC1

InChI=1S/C4H8O/c1-4(5)2-3-4/h5H,2-3H2,1H3

13 H8 C4 O1 C -0.037141 1.532159 0.013323 C 0.013443 0.021170 0.019220 O -1.174761 -0.597353 -0.409313 C 1.307448 -0.699021 -0.273896 C 0.708447 -0.713735 1.122263 H 0.890269 1.962403 0.402761 H -0.178462 1.915613 -1.005185 H -0.870112 1.889552 0.627310 H -1.283523 -0.402254 -1.346906 H 1.239738 -1.616421 -0.847838 H 2.205440 -0.115238 -0.447445 H 1.195392 -0.138898 1.902403 H 0.247354 -1.636702 1.453785

[ -0.44393299999999997, 0.431376, -0.46219699999999997, -0.315977, -0.28669, 0.115571, 0.10586899999999999, 0.125638, 0.277677, 0.112327, 0.107457, 0.110257, 0.122623 ]

6.57648

5.31603

3.98453

40

5

13

1.3822

45.85

401.4888

21.17

0.327

-0.2494

0.0776

0.113237

-232.33341

-232.327734

-232.32679

-1.879559

-232.36147

-33.885923

-232.076288

-232.070551

-232.069607

-232.104388

-1.880241

-5.1725

-4.9806

-3.9069

-6.1575

-3.6591

N=C1CCO1

[NH][C]1CCO1

InChI=1S/C3H5NO/c4-3-1-2-5-3/h4H,1-2H2

10 H5 C3 N1 O1 N -0.044452 1.256235 0.316819 C -0.039146 0.049137 -0.016706 C -1.087496 -1.041644 -0.114880 C 0.098697 -1.907548 -0.582259 O 0.996475 -0.763066 -0.440280 H 0.889360 1.664813 0.249169 H -1.543241 -1.322358 0.835722 H -1.869100 -0.857138 -0.853259 H 0.397398 -2.722274 0.081587 H 0.069451 -2.254183 -1.617961

[ -0.5342169999999999, 0.443619, -0.346091, -0.077579, -0.247304, 0.229374, 0.141617, 0.141618, 0.124481, 0.124481 ]

12.18399

5.1384

3.78868

38

5

10

2.5732

40.19

352.0378

15.51

0.2907

-0.263

0.0277

0.080558

-247.201165

-247.196699

-247.195755

-1.511044

-247.22841

-8.394571

-246.93198

-246.927473

-246.926528

-246.959247

-1.503593

-6.2663

-6.0944

-5.4192

-5.8549

-5.7508

O=C1CCC1

InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2

11 H6 C4 O1 O -0.001017 0.018466 -0.201147 C -0.014058 1.196581 0.002053 C -1.135429 2.229791 0.219580 C -0.035009 3.290976 0.530522 C 1.084697 2.259478 0.189943 H -1.716428 2.417727 -0.689011 H -1.833928 1.984151 1.024442 H -0.055347 4.175853 -0.106710 H -0.025415 3.613990 1.572789 H 1.810744 2.032885 0.975790 H 1.636008 2.462554 -0.733762

[ -0.282059, 0.404742, -0.33119899999999997, -0.215614, -0.33119899999999997, 0.132958, 0.13153, 0.111722, 0.114631, 0.13153, 0.132958 ]

10.79571

4.78732

3.54292

38

5

11

2.7119

42.77

379.6371

17.076

0.2222

-0.2415

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0.090544

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-1.702475

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-1.697989

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-5.7966

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-5.4244

-3.2045

O=C1CCN1

InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)

10 H5 C3 N1 O1 O 0.031841 -0.034617 0.008498 C -0.024403 1.164405 0.021608 C -1.145413 2.237128 0.030129 C 0.009288 3.279459 0.045578 N 0.938438 2.146521 0.035544 H -1.770305 2.237797 -0.864284 H -1.776328 2.217654 0.920079 H 0.071706 3.918635 -0.840722 H 0.066226 3.898266 0.946580 H 1.946168 2.095357 0.038559

[ -0.351674, 0.42433699999999996, -0.364233, -0.15031799999999998, -0.309566, 0.13475299999999998, 0.134756, 0.11533000000000002, 0.11533299999999999, 0.251282 ]

12.23436

4.97895

3.70561

38

5

10

3.6671

39.73

355.0934

16.1

0.288

-0.25

0.038

0.080442

-247.225618

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-1.535497

-247.253218

-22.526074

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-246.982368

-1.526366

-7.5131

-7.2511

-6.844

-7.7991

-7.5015

O=C1CCO1

InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2

9 H4 C3 O2 O 0.044240 0.039332 -0.330711 C -0.048545 1.174162 0.004101 C -1.142117 2.236118 0.153384 C 0.023325 3.123570 0.616816 O 0.956638 2.011901 0.426037 H -1.625738 2.514822 -0.784011 H -1.900092 1.995534 0.900287 H 0.283681 3.961728 -0.032293 H 0.007823 3.439427 1.661627

[ -0.30807599999999996, 0.452632, -0.40094199999999997, -0.072585, -0.231459, 0.14926699999999998, 0.149263, 0.13095, 0.13095 ]

12.44643

5.23328

3.86599

38

5

9

3.9339

35.4

336.0792

14.483

0.2878

-0.2788

0.0089

0.068574

-267.106213

-267.101929

-267.100985

-1.435647

-267.13332

-67.223949

-266.827122

-266.822803

-266.821859

-266.854247

-1.431171

-7.1624

-6.6742

-6.9624

-5.86

-5.2297

O=C1CNC1

InChI=1S/C3H5NO/c5-3-1-4-2-3/h4H,1-2H2

10 H5 C3 N1 O1 O 0.000539 0.006655 -0.097430 C -0.013720 1.192139 0.031399 C -1.106687 2.266123 0.172479 N -0.035434 3.251235 0.485337 C 1.053286 2.295215 0.143839 H -1.650480 2.427962 -0.768861 H -1.836068 2.113705 0.975674 H -0.054346 4.071936 -0.107271 H 1.807542 2.162780 0.927362 H 1.567379 2.471303 -0.811527

[ -0.271404, 0.38920000000000005, -0.275945, -0.31366000000000005, -0.275945, 0.124176, 0.13587000000000002, 0.227662, 0.13587000000000002, 0.124176 ]

11.54185

4.90368

3.63309

38

5

10

2.5257

39.34

359.152

16.083

0.2179

-0.2437

-0.0258

0.07965

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-1.500073

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-246.921102

-246.916405

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-246.948629

-1.492715

-7.1672

-6.8971

-6.5283

-6.9803

-7.944

O=C1COC1

InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2

9 H4 C3 O2 O -0.000317 0.006763 -0.171398 C -0.014171 1.186729 -0.009803 C -1.082831 2.276534 0.155741 O -0.038561 3.264604 0.275140 C 1.028573 2.305157 0.127743 H -1.729239 2.436475 -0.716713 H -1.702199 2.193467 1.058008 H 1.673668 2.239233 1.013242 H 1.647051 2.482245 -0.761484

[ -0.25511, 0.34241699999999997, -0.181864, -0.267543, -0.181864, 0.135987, 0.135995, 0.135995, 0.135987 ]

12.18264

4.94228

3.68162

38

5

9

0.8477

35.94

344.5473

15.115

0.2295

-0.2647

-0.0352

0.066989

-267.068488

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-1.397922

-267.095887

-43.153331

-266.788991

-266.784443

-266.783499

-266.816409

-1.39304

-5.9358

-5.4132

-5.6511

-4.907

-4.4695

CC1CCC1

InChI=1S/C5H10/c1-5-3-2-4-5/h5H,2-4H2,1H3

15 H10 C5 C -0.470059 1.442065 -0.066845 C 0.142873 0.054851 0.037480 C 1.372547 -0.302953 -0.846792 C 1.959480 -1.093646 0.353260 C 0.998874 -0.307688 1.285631 H 0.292108 2.218448 0.068441 H -0.936146 1.600946 -1.046128 H -1.241482 1.597074 0.696276 H -0.635173 -0.705601 -0.100551 H 1.193384 -0.841182 -1.781294 H 1.968678 0.588577 -1.070042 H 1.698736 -2.155007 0.305211 H 3.032535 -1.010772 0.541481 H 1.482904 0.582424 1.702110 H 0.513043 -0.849797 2.101211

[ -0.406976, 0.07802, -0.214868, -0.20415899999999998, -0.214867, 0.108707, 0.11161499999999999, 0.11161499999999999, 0.068053, 0.090747, 0.09462000000000001, 0.099201, 0.092926, 0.09462000000000001, 0.090747 ]

9.63416

4.10254

3.28665

40

5

15

0.095

52.94

455.0215

20.299

0.3823

-0.2896

0.0927

0.138424

-196.407957

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-2.171367

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-196.159575

-196.154006

-196.153061

-196.187817

-2.16762

-2.84

-2.5561

-1.2051

-2.4649

1.7319

CC1CCO1

C[C@H]1CCO1

InChI=1S/C4H8O/c1-4-2-3-5-4/h4H,2-3H2,1H3

InChI=1S/C4H8O/c1-4-2-3-5-4/h4H,2-3H2,1H3/t4-/m0/s1

13 H8 C4 O1 C -0.323082 1.537515 0.019476 C 0.118472 0.089002 -0.005231 C 0.874893 -0.437633 -1.247217 C 1.978410 -0.806575 -0.237404 O 1.273449 -0.154191 0.837940 H 0.492120 2.196588 -0.295277 H -1.176158 1.689235 -0.651348 H -0.627770 1.827479 1.030132 H -0.714102 -0.563892 0.295973 H 0.410333 -1.262697 -1.789100 H 1.155608 0.345963 -1.954595 H 2.095010 -1.883498 -0.056061 H 2.969703 -0.369241 -0.404080

[ -0.39578199999999997, 0.18276799999999999, -0.28299599999999997, -0.057241999999999994, -0.29109399999999996, 0.117742, 0.114046, 0.127228, 0.070537, 0.107184, 0.10754899999999999, 0.097623, 0.102437 ]

9.93129

4.56362

3.63704

40

5

13

1.6826

45.72

407.6909

18.582

0.3325

-0.241

0.0915

0.11459

-232.33123

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-1.877379

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-29.470769

-232.068935

-232.063529

-232.062584

-232.097336

-1.872888

-3.9507

-3.6352

-2.7623

-4.2492

-2.028

CC1COC1

InChI=1S/C4H8O/c1-4-2-5-3-4/h4H,2-3H2,1H3

13 H8 C4 O1 C -0.183711 1.546689 -0.016711 C 0.045134 0.043867 0.022705 C 1.203011 -0.540346 -0.819835 O 1.800617 -1.155306 0.339250 C 0.833920 -0.543138 1.216480 H 0.751026 2.092560 0.153449 H -0.583192 1.861557 -0.986942 H -0.898437 1.859171 0.752442 H -0.895067 -0.487684 -0.148440 H 0.935605 -1.278576 -1.585439 H 1.863929 0.213799 -1.270816 H 1.294146 0.209490 1.872740 H 0.315170 -1.283269 1.837564

[ -0.407285, -0.0022979999999999997, -0.072915, -0.271488, -0.072915, 0.11997899999999999, 0.11908, 0.11908, 0.08148899999999999, 0.099892, 0.093746, 0.093746, 0.099892 ]

10.13697

4.32512

3.50912

40

5

13

1.8995

45.45

414.1575

18.443

0.3233

-0.2419

0.0814

0.114694

-232.325947

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-1.872096

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-232.057438

-232.092597

-1.867806

-3.8201

-3.4879

-2.672

-4.0176

-1.9029

OC1CCC1

InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2

13 H8 C4 O1 O 0.546228 1.032704 -0.583981 C -0.001123 -0.110366 0.018982 C 0.139460 -0.343104 1.547771 C -1.268638 -0.998765 1.516327 C -1.538447 -0.264182 0.174235 H 0.203324 1.804339 -0.120712 H 0.412966 -0.958580 -0.535604 H 0.988907 -0.927196 1.909219 H 0.117865 0.613230 2.083561 H -1.208288 -2.081911 1.380367 H -1.941436 -0.791197 2.350141 H -2.004957 0.713079 0.345815 H -2.091603 -0.782302 -0.612492

[ -0.430534, 0.182717, -0.248279, -0.20999, -0.248278, 0.274661, 0.092024, 0.09952699999999999, 0.090805, 0.10664399999999999, 0.100371, 0.090805, 0.09952699999999999 ]

10.09703

4.26865

3.40487

40

5

13

1.4604

45.55

413.9118

19.023

0.3361

-0.256

0.0801

0.115063

-232.333258

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-232.327153

-1.879407

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-232.071408

-232.070463

-232.104487

-1.880572

-5.3542

-5.1265

-4.2281

-6.3755

-4.0597

OC1COC1

InChI=1S/C3H6O2/c4-3-1-5-2-3/h3-4H,1-2H2

11 H6 C3 O2 O 0.077217 1.417387 -0.144390 C 0.016752 0.024848 0.032338 C 0.111938 -0.543925 1.470007 O -1.163878 -1.200932 1.324416 C -1.419302 -0.520409 0.077507 H 1.000222 1.678895 -0.216975 H 0.660365 -0.503809 -0.681803 H 0.918066 -1.253853 1.688786 H 0.091462 0.244275 2.234992 H -2.161397 0.281840 0.182224 H -1.728675 -1.209412 -0.715509

[ -0.422684, 0.07982199999999999, -0.09351899999999999, -0.271457, -0.07524299999999999, 0.288253, 0.079303, 0.098937, 0.10077799999999999, 0.11065000000000001, 0.10516 ]

10.85394

4.52867

3.62328

40

5

11

2.4158

38.58

374.4087

17.344

0.3069

-0.2465

0.0604

0.091005

-268.248371

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-1.577259

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-57.581437

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-267.972009

-268.006361

-1.577992

-5.7728

-5.4839

-5.0517

-7.2349

-6.7273

CC1CC1C

C[C@H]1C[C@H]1C

InChI=1S/C5H10/c1-4-3-5(4)2/h4-5H,3H2,1-2H3

InChI=1S/C5H10/c1-4-3-5(4)2/h4-5H,3H2,1-2H3/t4-,5+

15 H10 C5 C -0.051898 1.552174 -0.103184 C 0.012266 0.046907 0.037475 C 1.301157 -0.706616 -0.197257 C 0.704319 -0.648932 1.190036 C 1.397503 0.094813 2.310780 H 0.874042 2.035432 0.221622 H -0.216414 1.836953 -1.148530 H -0.871576 1.976737 0.487970 H -0.885082 -0.455969 -0.315808 H 1.276637 -1.641490 -0.746980 H 2.194241 -0.114041 -0.375694 H 0.216725 -1.563779 1.519024 H 1.913174 0.990512 1.952717 H 0.687380 0.409015 3.084470 H 2.149346 -0.541518 2.791115

[ -0.40201699999999996, 0.021773999999999998, -0.290689, 0.021779, -0.402018, 0.114219, 0.11535899999999999, 0.113684, 0.078126, 0.10470199999999999, 0.103695, 0.078125, 0.114218, 0.113685, 0.11535799999999999 ]

7.14221

4.37083

3.30265

40

5

15

0.1023

52.92

465.3301

22.005

0.3573

-0.2632

0.094

0.137341

-196.406419

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-2.169829

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0.265774

-196.157643

-196.151504

-196.15056

-196.186408

-2.165688

-3.4095

-3.1739

-1.7533

-2.971

1.1564

CC1CC1O

C[C@H]1C[C@H]1O

InChI=1S/C4H8O/c1-3-2-4(3)5/h3-5H,2H2,1H3

InChI=1S/C4H8O/c1-3-2-4(3)5/h3-5H,2H2,1H3/t3-,4+/m0/s1

13 H8 C4 O1 C -0.079928 1.559147 -0.038760 C 0.000422 0.051116 0.043466 C 1.317486 -0.662300 -0.202700 C 0.716243 -0.618549 1.181281 O 1.281341 0.214748 2.153417 H 0.802077 2.019800 0.411480 H -0.152354 1.892253 -1.079687 H -0.958361 1.935648 0.496432 H -0.886152 -0.469398 -0.309185 H 1.323845 -1.600867 -0.746666 H 2.186193 -0.033168 -0.370688 H 0.285100 -1.540250 1.572916 H 2.129317 -0.162344 2.408959

[ -0.395464, 0.0024000000000000002, -0.32505799999999996, 0.110929, -0.417641, 0.128416, 0.110695, 0.11654199999999999, 0.083757, 0.107262, 0.11028299999999999, 0.080938, 0.286941 ]

7.36997

4.78662

3.53123

40

5

13

1.3092

45.84

418.298

20.702

0.334

-0.2518

0.0822

0.113827

-232.32907

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-232.322383

-1.875219

-232.357426

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-232.065097

-232.064152

-232.099283

-1.874848

-5.025

-4.828

-3.7406

-5.9853

-3.355

CC1CN1C

C[C@H]1CN1C

InChI=1S/C4H9N/c1-4-3-5(4)2/h4H,3H2,1-2H3

InChI=1S/C4H9N/c1-4-3-5(4)2/h4H,3H2,1-2H3/t4-,5?/m0/s1

14 H9 C4 N1 C -0.170346 1.557657 -0.100655 C 0.010753 0.055746 -0.052258 C 0.717942 -0.678024 -1.142042 N 1.298116 -0.597775 0.193869 C 2.500473 0.202569 0.364288 H 0.608767 2.057179 -0.681193 H -1.132387 1.799572 -0.564891 H -0.173509 1.989463 0.906590 H -0.810104 -0.461481 0.444274 H 0.391361 -1.662746 -1.467712 H 1.166685 -0.069087 -1.927761 H 2.583405 1.067454 -0.312623 H 2.551437 0.568927 1.395026 H 3.371850 -0.437695 0.192019

[ -0.411308, 0.041128, -0.247414, -0.07573099999999999, -0.30874599999999996, 0.11986000000000001, 0.12272000000000001, 0.121569, 0.0874, 0.11049199999999999, 0.09995799999999999, 0.096759, 0.120277, 0.123037 ]

7.53724

4.74514

3.54049

40

5

14

1.2483

49.79

432.5081

20.993

0.313

-0.2199

0.0931

0.125556

-212.438188

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-1.964782

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23.284948

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-212.176929

-212.212414

-1.955353

-4.4096

-4.3549

-2.7537

-5.2024

-5.594

CC1OC1C

C[C@H]1O[C@H]1C

InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3

InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4+

13 H8 C4 O1 C -0.033460 1.546748 -0.133735 C -0.049661 0.059143 0.108614 O 1.172611 -0.658889 -0.099252 C 0.626531 -0.625481 1.224920 C 1.438497 0.056477 2.296181 H 0.842616 2.024179 0.308959 H -0.020206 1.751980 -1.209385 H -0.934192 2.010737 0.283176 H -0.922624 -0.447891 -0.310011 H 0.195938 -1.580392 1.536568 H 1.841183 1.013029 1.958130 H 0.825145 0.229254 3.187453 H 2.281528 -0.577964 2.589616

[ -0.415912, 0.08613699999999999, -0.262336, 0.08613499999999999, -0.41590499999999997, 0.126783, 0.130099, 0.120084, 0.083977, 0.08398000000000001, 0.126775, 0.12008, 0.130104 ]

8.15202

4.38313

3.43318

40

5

13

1.8159

46.02

432.2224

20.451

0.3557

-0.2573

0.0984

0.113178

-232.334436

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-1.880585

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-3.9336

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