| 16725726 |
| -OEChem-10052115113D |
|
|
| 58 61 0 1 0 0 0 0 0999 V2000 |
| 2.5592 -0.5638 -0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6499 5.2865 0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4112 -4.0391 1.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3163 -1.5697 -0.6611 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1584 1.3714 -0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9636 0.7263 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4640 -2.6595 -0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8706 4.1392 0.4918 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8683 4.9882 -0.2815 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7863 2.9133 -1.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8992 -1.0179 -0.4621 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 5.1952 -0.1345 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9598 -2.1212 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6352 0.3706 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.6202 -0.7818 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4991 -1.6202 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2342 -0.9122 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1911 0.0008 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1445 -0.3769 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1503 1.7571 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3016 2.2532 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8212 -2.2365 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4555 -1.7368 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6139 3.1601 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8541 2.6075 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8217 3.6732 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7945 -2.1951 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3187 -3.0601 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9286 -2.5833 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7428 -3.7338 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2607 -1.9050 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9370 -0.3755 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5158 0.7245 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0366 -0.7042 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7782 -2.6991 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8917 -2.8301 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8624 0.9073 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7495 1.0891 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.6166 -1.4317 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.6360 -0.3815 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4378 -2.2455 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3208 -2.2323 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3870 -0.9659 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0263 3.1480 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0727 1.7673 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5115 -3.0721 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1033 3.0588 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6874 3.3099 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2291 1.7137 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1021 -4.5957 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6902 -3.0442 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7669 -4.1186 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2947 -2.2552 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9935 -1.4520 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2318 -1.1198 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6577 3.3152 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6981 1.9103 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3369 -4.3316 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 16 1 0 0 0 0 |
| 1 17 1 0 0 0 0 |
| 2 8 1 0 0 0 0 |
| 2 9 1 0 0 0 0 |
| 3 28 1 0 0 0 0 |
| 3 58 1 0 0 0 0 |
| 4 13 1 0 0 0 0 |
| 4 15 1 0 0 0 0 |
| 4 43 1 0 0 0 0 |
| 5 18 1 0 0 0 0 |
| 5 20 1 0 0 0 0 |
| 5 21 1 0 0 0 0 |
| 6 19 1 0 0 0 0 |
| 6 20 2 0 0 0 0 |
| 7 22 1 0 0 0 0 |
| 7 23 2 0 0 0 0 |
| 8 24 2 0 0 0 0 |
| 9 26 2 0 0 0 0 |
| 10 26 1 0 0 0 0 |
| 10 56 1 0 0 0 0 |
| 10 57 1 0 0 0 0 |
| 11 12 1 0 0 0 0 |
| 11 13 1 0 0 0 0 |
| 11 16 1 0 0 0 0 |
| 11 32 1 0 0 0 0 |
| 12 14 1 0 0 0 0 |
| 12 33 1 0 0 0 0 |
| 12 34 1 0 0 0 0 |
| 13 35 1 0 0 0 0 |
| 13 36 1 0 0 0 0 |
| 14 15 1 0 0 0 0 |
| 14 37 1 0 0 0 0 |
| 14 38 1 0 0 0 0 |
| 15 39 1 0 0 0 0 |
| 15 40 1 0 0 0 0 |
| 16 41 1 0 0 0 0 |
| 16 42 1 0 0 0 0 |
| 17 18 1 0 0 0 0 |
| 17 22 2 0 0 0 0 |
| 18 19 2 0 0 0 0 |
| 19 23 1 0 0 0 0 |
| 20 24 1 0 0 0 0 |
| 21 25 1 0 0 0 0 |
| 21 44 1 0 0 0 0 |
| 21 45 1 0 0 0 0 |
| 22 46 1 0 0 0 0 |
| 23 27 1 0 0 0 0 |
| 24 26 1 0 0 0 0 |
| 25 47 1 0 0 0 0 |
| 25 48 1 0 0 0 0 |
| 25 49 1 0 0 0 0 |
| 27 29 3 0 0 0 0 |
| 28 29 1 0 0 0 0 |
| 28 30 1 0 0 0 0 |
| 28 31 1 0 0 0 0 |
| 30 50 1 0 0 0 0 |
| 30 51 1 0 0 0 0 |
| 30 52 1 0 0 0 0 |
| 31 53 1 0 0 0 0 |
| 31 54 1 0 0 0 0 |
| 31 55 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 16725726 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 82 |
| 88 |
| 50 |
| 35 |
| 49 |
| 92 |
| 47 |
| 65 |
| 68 |
| 55 |
| 94 |
| 67 |
| 74 |
| 28 |
| 80 |
| 23 |
| 38 |
| 20 |
| 93 |
| 17 |
| 96 |
| 85 |
| 12 |
| 44 |
| 90 |
| 37 |
| 79 |
| 73 |
| 11 |
| 9 |
| 69 |
| 78 |
| 29 |
| 57 |
| 71 |
| 30 |
| 64 |
| 52 |
| 89 |
| 42 |
| 102 |
| 10 |
| 81 |
| 77 |
| 95 |
| 40 |
| 59 |
| 14 |
| 104 |
| 72 |
| 87 |
| 100 |
| 51 |
| 106 |
| 45 |
| 105 |
| 33 |
| 62 |
| 48 |
| 97 |
| 46 |
| 103 |
| 26 |
| 4 |
| 75 |
| 63 |
| 8 |
| 25 |
| 19 |
| 91 |
| 61 |
| 21 |
| 34 |
| 31 |
| 107 |
| 36 |
| 39 |
| 2 |
| 58 |
| 13 |
| 98 |
| 18 |
| 41 |
| 101 |
| 43 |
| 53 |
| 6 |
| 32 |
| 27 |
| 7 |
| 22 |
| 60 |
| 3 |
| 56 |
| 66 |
| 76 |
| 84 |
| 83 |
| 5 |
| 16 |
| 70 |
| 99 |
| 15 |
| 24 |
| 54 |
| 86 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 30 |
| 1 -0.36 |
| 10 -0.88 |
| 13 0.27 |
| 15 0.27 |
| 16 0.28 |
| 17 0.08 |
| 18 -0.15 |
| 19 0.23 |
| 2 0.24 |
| 20 0.19 |
| 21 0.26 |
| 22 0.16 |
| 23 0.38 |
| 24 0.29 |
| 26 0.37 |
| 27 -0.07 |
| 28 0.48 |
| 29 -0.2 |
| 3 -0.68 |
| 4 -0.9 |
| 43 0.36 |
| 46 0.15 |
| 5 0.05 |
| 56 0.4 |
| 57 0.4 |
| 58 0.4 |
| 6 -0.57 |
| 7 -0.62 |
| 8 -0.41 |
| 9 -0.41 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 6.2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 15 |
| 1 1 acceptor |
| 1 10 donor |
| 1 3 acceptor |
| 1 3 donor |
| 1 4 cation |
| 1 4 donor |
| 1 7 acceptor |
| 1 8 acceptor |
| 3 28 30 31 hydrophobe |
| 3 5 6 20 cation |
| 3 9 10 26 cation |
| 5 2 8 9 24 26 rings |
| 5 5 6 18 19 20 rings |
| 6 4 11 12 13 14 15 rings |
| 6 7 17 18 19 22 23 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 31 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 1 |
|
|
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ISOTOPIC_ATOM_COUNT> |
| 0 |
|
|
| > <PUBCHEM_COMPONENT_COUNT> |
| 1 |
|
|
| > <PUBCHEM_CACTVS_TAUTO_COUNT> |
| 2 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 00FF36DE00000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 48.3991 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 76.236 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10411042 1 18338518659241890607 |
| 11445158 3 16845005835644734464 |
| 12788726 201 18261971737815999590 |
| 12857493 111 18412258462857210509 |
| 13140716 1 18411421726318835049 |
| 13590594 115 18338802324978781571 |
| 14028597 1 17749101171490398891 |
| 14068700 675 18260831539646446342 |
| 14725015 67 18339071683873973042 |
| 15042514 8 18410576184507438321 |
| 15064981 194 18269291071180565076 |
| 15081414 286 18122627425456384331 |
| 15198563 99 18411134727861162645 |
| 15400415 2 17545603353411476388 |
| 15927050 60 18049724018660649523 |
| 16087824 20 18338518527094722173 |
| 16992752 21 18337686303559984750 |
| 18365409 1 18265331712470572957 |
| 18608769 82 18412543193523905768 |
| 19301676 85 16615633055595079398 |
| 19319366 153 17404012631448441573 |
| 20238998 120 18341331192984928329 |
| 20642791 105 18408322160016543644 |
| 2132832 1 18114751524571174028 |
| 21639891 77 18272928298161788128 |
| 22311459 1 18338518513165308885 |
| 23929065 36 18410283692823231346 |
| 24771293 8 17986392398129934250 |
| 24771750 20 16889769367831043749 |
| 2747138 104 18336270141173603594 |
| 283562 15 18334011674832365322 |
| 3103668 31 18334287648942037085 |
| 350125 39 18340208586769284513 |
| 4409770 3 18335702677335660693 |
| 5969126 39 18412820304703431375 |
| 77188 2 18266462194885616309 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 585.49 |
| 15.92 |
| 6.69 |
| 0.87 |
| 19.77 |
| 8.76 |
| 0.06 |
| -18.12 |
| 1.15 |
| -11.8 |
| -0.07 |
| -0.12 |
| -0.14 |
| 1.79 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1251.818 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 322.6 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
