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Showing structure for CHEM017397: Kavain
5281565 -OEChem-10091912313D 31 32 0 1 0 0 0 0 0999 V2000 -1.5839 -1.4095 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 1.8461 0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 -2.7839 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 -0.1464 0.3610 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8739 1.0121 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 0.7510 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 -0.0750 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 -0.4897 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -0.0266 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 -1.6564 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 0.0533 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 -0.3289 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 0.5099 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 2.2058 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5221 -0.2528 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1246 0.5861 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 0.2047 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 -0.1526 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 1.9531 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 1.1108 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -0.0517 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 -0.6768 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -0.0304 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 -0.7118 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8120 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 -0.5544 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8790 0.9424 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 1.4009 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3629 3.0816 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9722 2.4773 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5303 0.2628 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281565 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 16 8 13 4 17 6 11 12 9 10 7 15 5 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.43 10 0.71 11 0.03 12 -0.15 13 -0.15 14 0.28 15 -0.15 16 -0.15 17 -0.15 2 -0.36 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 31 0.15 4 0.42 5 0.14 6 -0.06 7 -0.29 8 -0.14 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 acceptor 6 1 4 5 6 8 10 rings 6 11 12 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0050971D00000001 > <PUBCHEM_MMFF94_ENERGY> 47.7047 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18409165510946492489 10498660 4 18411981338771528472 105312 117 18263073345577584189 10680689 15 18410017662527941595 10912923 1 17458341974819084410 11287383 113 18201440328788482336 11796584 16 18341052922418284998 12236239 1 17530683216580804898 12390115 104 18199196092549927233 12500047 106 18412823577494637455 12616971 3 16805322189245383412 13675066 3 17917992823585018666 13760787 19 18261109651742859314 13760787 5 16298103198912638710 14386348 63 17917716807485380382 14508225 48 18194951062954118431 14573314 32 18202286879242226588 15242439 84 18059857242576199096 15375358 24 17917710188824687292 15961568 22 18118679053474533020 16079462 125 17988630909652331616 17844677 252 18340211885721061816 18186145 218 18131920359899865570 19026448 4 18060702814278300042 19433438 15 17676491644126579660 19489759 90 18410571803424284715 1986462 14 18412547630140752246 200 152 16009020718007445462 20279233 1 17917997178666129950 20645477 56 18410857638267574081 20645477 70 16773802455041589590 20871999 31 18408887364453216390 21065201 7 18411698803143585186 21426921 1 18409165550086423379 22943178 12 17988922314176484586 23175994 123 17131839793232008097 23402539 116 18261107487480008756 23557571 272 18342183279635387524 23559900 14 18272374131711677614 268830 7 16515687770941411668 293599 30 18337954468343607593 300161 21 18261385633567018528 3268164 11 18335129929765395375 32948 21 18341899546059708588 3545911 37 18342179946688005193 4214541 1 18412263943245263288 4990 188 18272376373674114906 5104073 3 18411982434051577690 542803 24 17530967981956242316 543368 44 17386863870569518476 573450 72 18187916292332037042 59755656 520 17917439675306090771 633830 44 17022910021196531802 77779 3 18413109485236053378 90127 26 18335709385700167368 > <PUBCHEM_SHAPE_MULTIPOLES> 332.24 12.63 1.82 1.04 6.38 0.5 0.11 -3.25 1.32 -4.03 0.21 1.12 -0.14 0.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 700.435 > <PUBCHEM_SHAPE_VOLUME> 186.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017397: Kavain
