| 208908 |
| -OEChem-10052115113D |
|
|
| 66 70 0 0 0 0 0 0 0999 V2000 |
| 3.3937 0.0960 2.4647 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.2709 3.4855 0.1002 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.8366 2.6763 -0.0204 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7942 1.5926 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5643 3.5435 1.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1306 2.2061 -0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4579 -1.6025 0.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6026 4.5648 0.1823 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0737 -1.7001 0.7395 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8561 -4.6448 -0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6386 -3.9765 0.5586 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4103 3.7716 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1885 4.4318 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7701 3.9349 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3104 2.8228 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0149 -0.6538 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4250 0.7240 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3217 -2.3134 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7158 -0.9686 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2639 2.7492 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3382 1.3862 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2225 -3.3553 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9159 -1.6766 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0385 -2.6960 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5374 4.4024 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5163 -3.0116 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3243 -1.6703 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5843 -4.8854 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0863 -0.8975 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9511 -2.4138 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1023 -1.6118 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4754 -0.8684 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3401 -2.3845 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9728 -1.1408 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3305 -0.5423 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4548 0.8158 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.4688 -1.3439 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.7172 1.3721 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.7312 -0.7877 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.8553 0.5704 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5172 2.7715 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2432 3.6402 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0229 5.4284 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3017 4.5220 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5447 3.6222 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5494 4.7022 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4673 5.4904 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0099 -0.1648 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8347 3.5733 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9796 0.9509 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9394 -1.4643 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4859 3.8794 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2879 4.4499 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5950 5.4035 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2410 -3.7936 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4400 -0.9586 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5955 -0.3176 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3792 -3.0141 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2952 -5.9262 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8134 -2.9744 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3092 -0.3916 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0403 -1.9841 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5754 1.4501 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3849 -2.4037 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.6174 -1.4119 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.8380 1.0038 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 32 1 0 0 0 0 |
| 2 5 2 0 0 0 0 |
| 2 6 2 0 0 0 0 |
| 2 13 1 0 0 0 0 |
| 2 25 1 0 0 0 0 |
| 3 38 1 0 0 0 0 |
| 4 15 1 0 0 0 0 |
| 4 17 1 0 0 0 0 |
| 7 31 1 0 0 0 0 |
| 7 34 1 0 0 0 0 |
| 8 12 1 0 0 0 0 |
| 8 14 1 0 0 0 0 |
| 8 47 1 0 0 0 0 |
| 9 24 1 0 0 0 0 |
| 9 27 1 0 0 0 0 |
| 9 56 1 0 0 0 0 |
| 10 22 1 0 0 0 0 |
| 10 28 2 0 0 0 0 |
| 11 24 2 0 0 0 0 |
| 11 28 1 0 0 0 0 |
| 12 13 1 0 0 0 0 |
| 12 41 1 0 0 0 0 |
| 12 42 1 0 0 0 0 |
| 13 43 1 0 0 0 0 |
| 13 44 1 0 0 0 0 |
| 14 15 1 0 0 0 0 |
| 14 45 1 0 0 0 0 |
| 14 46 1 0 0 0 0 |
| 15 20 2 0 0 0 0 |
| 16 17 1 0 0 0 0 |
| 16 19 2 0 0 0 0 |
| 16 23 1 0 0 0 0 |
| 17 21 2 0 0 0 0 |
| 18 19 1 0 0 0 0 |
| 18 22 2 0 0 0 0 |
| 18 24 1 0 0 0 0 |
| 19 48 1 0 0 0 0 |
| 20 21 1 0 0 0 0 |
| 20 49 1 0 0 0 0 |
| 21 50 1 0 0 0 0 |
| 22 26 1 0 0 0 0 |
| 23 26 2 0 0 0 0 |
| 23 51 1 0 0 0 0 |
| 25 52 1 0 0 0 0 |
| 25 53 1 0 0 0 0 |
| 25 54 1 0 0 0 0 |
| 26 55 1 0 0 0 0 |
| 27 29 2 0 0 0 0 |
| 27 30 1 0 0 0 0 |
| 28 59 1 0 0 0 0 |
| 29 32 1 0 0 0 0 |
| 29 57 1 0 0 0 0 |
| 30 33 2 0 0 0 0 |
| 30 58 1 0 0 0 0 |
| 31 32 2 0 0 0 0 |
| 31 33 1 0 0 0 0 |
| 33 60 1 0 0 0 0 |
| 34 35 1 0 0 0 0 |
| 34 61 1 0 0 0 0 |
| 34 62 1 0 0 0 0 |
| 35 36 2 0 0 0 0 |
| 35 37 1 0 0 0 0 |
| 36 38 1 0 0 0 0 |
| 36 63 1 0 0 0 0 |
| 37 39 2 0 0 0 0 |
| 37 64 1 0 0 0 0 |
| 38 40 2 0 0 0 0 |
| 39 40 1 0 0 0 0 |
| 39 65 1 0 0 0 0 |
| 40 66 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 208908 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1.4 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 84 |
| 34 |
| 39 |
| 59 |
| 26 |
| 81 |
| 55 |
| 41 |
| 56 |
| 45 |
| 31 |
| 2 |
| 51 |
| 16 |
| 6 |
| 8 |
| 47 |
| 10 |
| 67 |
| 60 |
| 76 |
| 63 |
| 52 |
| 87 |
| 29 |
| 43 |
| 12 |
| 42 |
| 9 |
| 88 |
| 77 |
| 82 |
| 5 |
| 24 |
| 17 |
| 37 |
| 80 |
| 72 |
| 69 |
| 75 |
| 50 |
| 46 |
| 57 |
| 3 |
| 86 |
| 48 |
| 68 |
| 11 |
| 90 |
| 23 |
| 61 |
| 85 |
| 21 |
| 70 |
| 53 |
| 79 |
| 27 |
| 20 |
| 19 |
| 14 |
| 38 |
| 91 |
| 40 |
| 35 |
| 13 |
| 4 |
| 73 |
| 74 |
| 66 |
| 64 |
| 18 |
| 58 |
| 36 |
| 44 |
| 7 |
| 65 |
| 30 |
| 25 |
| 22 |
| 15 |
| 89 |
| 33 |
| 49 |
| 54 |
| 71 |
| 78 |
| 83 |
| 28 |
| 32 |
| 62 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 54 |
| 1 -0.18 |
| 10 -0.62 |
| 11 -0.62 |
| 12 0.27 |
| 13 0.11 |
| 14 0.45 |
| 15 -0.04 |
| 16 0.05 |
| 17 0.09 |
| 19 -0.15 |
| 2 1.09 |
| 20 -0.15 |
| 21 -0.15 |
| 22 0.31 |
| 23 -0.15 |
| 24 0.41 |
| 25 0.11 |
| 26 -0.15 |
| 27 0.1 |
| 28 0.47 |
| 29 -0.15 |
| 3 -0.19 |
| 30 -0.15 |
| 31 0.08 |
| 32 0.18 |
| 33 -0.15 |
| 34 0.42 |
| 35 -0.14 |
| 36 -0.15 |
| 37 -0.15 |
| 38 0.19 |
| 39 -0.15 |
| 4 -0.28 |
| 40 -0.15 |
| 47 0.36 |
| 48 0.15 |
| 49 0.15 |
| 5 -0.65 |
| 50 0.15 |
| 51 0.15 |
| 55 0.15 |
| 56 0.4 |
| 57 0.15 |
| 58 0.15 |
| 59 0.15 |
| 6 -0.65 |
| 60 0.15 |
| 63 0.15 |
| 64 0.15 |
| 65 0.15 |
| 66 0.15 |
| 7 -0.36 |
| 8 -0.9 |
| 9 -0.6 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 11 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 14 |
| 1 4 acceptor |
| 1 5 acceptor |
| 1 6 acceptor |
| 1 7 acceptor |
| 1 8 cation |
| 1 8 donor |
| 1 9 donor |
| 3 10 11 28 cation |
| 3 9 11 24 cation |
| 5 4 15 17 20 21 rings |
| 6 10 11 18 22 24 28 rings |
| 6 16 18 19 22 23 26 rings |
| 6 27 29 30 31 32 33 rings |
| 6 35 36 37 38 39 40 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 40 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <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> |
| 3 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 0003300C00000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 107.5014 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 71.238 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10049733 16 18411140212561025956 |
| 10454371 7 18412266103840848444 |
| 10675989 125 18120096069952919874 |
| 11181472 205 18113625574143192382 |
| 11410812 94 18410295805675335458 |
| 11476731 118 18340767135020024528 |
| 11973864 220 18261123997736268084 |
| 13165054 54 17532635873198970720 |
| 13347071 3 18341049709096542524 |
| 13383665 225 18188512224473253924 |
| 14294032 229 18042120969470448164 |
| 14394314 77 18266183837855598909 |
| 14512766 119 18334573546738017550 |
| 14747282 140 18265620884324414525 |
| 15145343 4 18409719678557379548 |
| 15320467 1 18267015056298540849 |
| 15347590 135 11458689595899525079 |
| 15361156 5 18201993322554109229 |
| 15406563 228 18187935018316348508 |
| 15538507 32 18410857616492791328 |
| 15890870 6 18335698283768843885 |
| 16728433 281 18342463612620880960 |
| 21033650 10 18333731351234100603 |
| 22121540 332 18201987842560856822 |
| 23191077 185 18043246835059282720 |
| 23559900 14 18126282175794827451 |
| 3918712 181 18263639555263860157 |
| 50677037 204 18337397023889465453 |
| 5265222 85 18194121807580619433 |
| 5776283 40 18412823565042467129 |
| 6036956 94 17831857950581913117 |
| 6376802 90 18410584984743454318 |
| 6475588 51 18408319978115758812 |
| 9961470 85 18269254907756367289 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 778.23 |
| 22.3 |
| 7.33 |
| 1.22 |
| 41.64 |
| 3.12 |
| 0.5 |
| 4.09 |
| -8.19 |
| -11.52 |
| 0.35 |
| 0.7 |
| 0.16 |
| -0.04 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1677.615 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 435.4 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
