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Showing structure for CHEM020757: Glybuthiazol
10811 -OEChem-10091915053D 36 37 0 0 0 0 0 0 0999 V2000 -2.3472 1.1571 -0.6443 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 -1.1758 0.2016 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 -2.3999 -0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 -1.2160 1.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1826 -1.0707 0.3066 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 -0.0436 -0.6271 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 -1.2260 0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4544 1.5271 -0.1377 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 0.6089 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 0.1026 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8999 -0.5018 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 1.0057 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1649 1.8467 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 -0.1387 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 -0.3713 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 0.5015 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5633 -0.6313 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 1.1359 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8032 0.0031 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 0.8866 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9451 -0.1738 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8600 -1.4007 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6077 -0.7914 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3168 0.1792 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5210 1.2625 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9171 1.8743 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2189 2.1402 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8086 1.6421 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 2.7145 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 0.8938 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 0.7149 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 -1.3099 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 1.8236 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4503 -0.1982 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0649 1.3477 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7423 2.1689 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 14 2 0 0 0 0 8 20 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10811 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 31 17 25 36 13 11 5 2 37 32 18 34 6 22 26 20 33 19 35 9 12 15 1 30 16 29 10 27 28 23 21 24 3 7 4 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.08 10 0.2 14 0.52 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 0.1 3 -0.65 30 0.42 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.65 5 -0.34 6 -0.7 7 -0.34 8 -0.9 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 4 9 11 12 13 hydrophobe 5 1 5 7 10 14 rings 6 15 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00002A3B00000008 > <PUBCHEM_MMFF94_ENERGY> 43.7842 > <PUBCHEM_FEATURE_SELFOVERLAP> 52.258 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 16515402980603233004 11796584 16 8862943866464768581 12236239 1 16660642955646030852 12555020 224 11167932546786140405 12596602 18 15502376724901039844 12730499 353 18272377468569379398 12916748 109 18412829079548086792 13533116 47 14562803340315098816 13631057 29 18189053261087558883 13668630 136 13542468678579051532 13685833 64 9511461138963913500 13955234 65 18266741285939804178 14251751 18 10737296748650884593 14251752 14 14117528601449407483 14341114 328 17603301570275977002 14528608 73 17988917868969618821 14848160 23 11386368157724979625 15048467 5 18413390929879194961 15183329 4 14908185235408504977 15188451 53 12901838246067167689 15788980 27 9007051375339234481 17834072 33 17060334124161507615 18222031 100 10953737764652344914 19784866 170 18333450936981630439 20281389 69 18113615681456565092 20374829 77 9799691498067423331 20645477 56 18411134749277833223 20645477 70 17417818297014747366 21150785 3 17988916799918375413 21637258 2 11023833842868138836 220451 1 15913330186982899823 221357 26 17417813924543023384 22224240 67 17603584161817675091 22289505 5 17703792509776841936 23402539 116 9007056842880146691 23402655 69 17918274264323342766 23559900 14 18115037285556669094 23590187 198 8142082061720630861 26918003 58 13262397765205082133 2838139 119 18131344220091620784 2916195 48 18334856138453534865 29717793 49 13183028432123186112 300161 21 17967245395343162687 3004659 81 12679463093075087728 34797466 226 17775574155964895725 34934 24 18260541208884981879 351380 3 11024106546857135869 3545911 37 18411703187935740679 4340502 62 14996282535522510672 465052 167 11458421332906185488 5104073 3 18187650133609559467 542803 24 17632576037548739469 543368 44 18342738516439799593 559249 180 8935000357081320857 59682541 35 18115035207709642529 59682541 52 17560527192422413390 59755656 520 18113613513099772722 633830 44 18201993352692661598 960060 61 14477242678262027056 > <PUBCHEM_SHAPE_MULTIPOLES> 387.63 15.5 1.66 1.16 1.82 0.22 0.04 -7.33 -0.64 -0.09 0.13 -0.03 -0.09 0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 787.804 > <PUBCHEM_SHAPE_VOLUME> 228.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020757: Glybuthiazol
