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Showing structure for BMDB0000494 (Stigmastanol)
15559396 -OEChem-03232312343D 82 85 0 1 0 0 0 0 0999 V2000 7.5240 0.9163 0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 -0.0226 -0.1236 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8317 -1.0443 0.4808 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1698 -1.0948 -0.2652 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8320 0.3199 -0.2021 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2386 0.3441 -0.9110 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3686 -0.2727 0.8053 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4764 1.3701 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 -0.7744 -0.3011 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8578 1.4335 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -2.3182 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 -2.1700 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -1.8129 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4748 -2.1568 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9622 1.7125 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 -0.2944 -1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 0.3227 0.3659 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6197 -0.4459 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0953 0.1120 -2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 2.0241 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 0.9227 1.2461 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8037 -0.0488 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 1.8394 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1921 0.5602 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9024 0.1264 -0.1873 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2501 0.8836 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0566 -1.4140 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0624 2.4059 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3431 0.5214 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6792 -1.9451 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 -0.7352 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 -1.3669 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 0.5273 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 0.1298 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 1.6368 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 2.1596 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0563 -0.8504 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 2.4181 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 1.3903 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -2.8821 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -2.9832 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 -3.1622 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 -2.0351 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -2.1034 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -2.2704 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 -2.8965 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 -2.4945 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8580 1.7198 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 2.5327 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 0.4848 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -1.2494 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 -0.3225 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 -0.1013 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 -0.4815 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3303 -1.2194 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.9427 -2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0803 0.0371 -2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -0.8050 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 2.9728 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 2.1657 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5163 1.1428 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -1.1350 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 0.2949 2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 2.3307 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 2.3066 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 2.0919 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8241 0.2598 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1277 1.6480 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0799 0.2179 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2481 0.4109 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6213 0.6072 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6310 -1.7728 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0674 -1.8786 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8668 2.8181 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9693 2.8915 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2373 2.6865 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2690 1.0604 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0551 0.7858 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5793 -0.5461 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1477 -1.5677 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6272 -3.0387 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7336 -1.6671 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 69 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 53 1 0 0 0 0 18 21 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 25 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 70 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 71 1 0 0 0 0 27 30 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15559396 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 6 7 10 8 4 3 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 21 0.28 69 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 2 3 7 11 13 rings 6 17 22 24 25 26 27 hydrophobe 6 2 3 4 5 8 10 rings 6 4 5 6 9 12 14 rings 6 6 9 15 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00ED6AE400000001 > <PUBCHEM_MMFF94_ENERGY> 98.8618 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.882 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17967534601435378360 10299344 5 9727637215370321753 10554248 39 17458064884535127998 11135926 11 18187076248996975491 11315181 36 17418374697786275913 11456790 92 18186514393627095808 11719270 70 18260550000234904027 12236239 1 18202001032210406591 12516196 113 18413672400740422905 12596602 18 17703794699619215546 13533116 47 18339366271285539626 14170010 4 18260271836941410445 14251764 18 18334293197511963308 14856354 85 15195563529304873517 15131766 46 15649333180256834286 15142383 8 15791722023682029566 15183329 4 18335709334118218541 15461852 350 18271527593230374750 18335252 98 16415483791423251927 20105231 36 10087640429265952277 20157964 124 18341897368226647786 20511986 3 18412536618061162467 21033648 29 17894354384476619801 21150785 3 15051733096806297272 21223535 225 17168413871685066013 21792934 111 18261947449701938480 21859007 373 17385991837326019661 22149856 69 18338254677993531257 23559900 14 17845927520640081161 24771293 8 18335980964735117996 2838139 119 17968094244427408093 335352 9 18335428941979987222 34797466 226 17275390888866871404 3633792 109 18341616962612177224 4073 2 17895203229202562251 4093350 32 18059576849593767159 4340502 62 18334293163062651654 4760202 170 18338787941334547005 5104073 3 18262527970071292592 513532 50 17988093214475687718 59755656 520 17022906770560462371 6371009 1 18334297573825831253 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 21.5 2.31 1.38 23.42 0.32 -0.46 -6.12 0.3 0.07 -0.03 -0.54 0.08 -0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 1253.358 > <PUBCHEM_SHAPE_VOLUME> 353 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000494 (Stigmastanol)
