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Showing structure for FDB022634 (Alloepipregnanolone)
92787 -OEChem-09032120033D 57 60 0 1 0 0 0 0 0999 V2000 -6.4082 -0.3464 0.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 -0.2365 -0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 -0.3593 0.2789 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0738 0.9518 -0.1780 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4945 0.9553 0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3370 -0.2522 -0.0690 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1344 -0.4196 -0.2269 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8541 0.8689 0.2881 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1943 -1.6237 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 -1.5277 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 2.1982 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 0.0930 0.6266 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4024 2.1490 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1704 2.1534 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8713 -1.6469 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 1.6192 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 0.8812 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 -0.3333 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1868 -0.5363 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3781 -1.6490 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 -0.3496 0.5525 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8641 -0.6532 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 -1.9364 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 -0.3176 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 0.9762 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 0.9012 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 0.8699 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 -1.8238 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 -2.5006 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 -1.5476 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -2.4196 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 3.1000 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 2.2969 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 -0.0995 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 3.0115 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 2.4683 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 3.0276 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2309 2.2427 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 -1.6668 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -2.5816 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 1.9117 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 2.0711 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 1.7806 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 0.9488 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 0.5303 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 -1.2286 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 -0.3944 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 0.2585 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7702 -1.4902 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 -0.4919 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5807 -1.8356 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 -2.4919 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 -0.2832 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3691 -1.7447 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4232 -2.6732 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1437 -2.3374 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8363 -1.1297 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 57 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 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 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92787 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.68 12 0.06 2 -0.57 21 0.28 22 0.45 23 0.06 57 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 5 6 12 13 16 rings 6 3 4 5 6 9 10 rings 6 3 4 7 8 11 14 rings 6 7 8 15 17 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 00016A7300000001 > <PUBCHEM_MMFF94_ENERGY> 76.9288 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.613 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17894917325439069760 12011746 2 18409726266820095351 12107183 9 17541089866842107378 12166972 35 17749393671647774684 12236239 1 17749392537876420380 12403259 226 18409441484233984584 12403259 415 18114453530855077244 12553582 1 18339346518102808049 12596599 1 17987820607920893779 12633257 1 16845570958624734481 12788726 201 17917726702816387104 13140716 1 18340204218829768619 13224815 77 18411699902280555865 13288520 33 18410857633677012694 13533116 47 18186798050436643154 13675066 3 18131345336724686304 13862211 1 18411415107452504435 14115302 16 17822018639587274550 14251764 18 18259981566430970442 14341114 176 18408888451116774664 15196674 1 18411135870021782329 15209289 33 18335138682929914874 15536298 74 18342739653972980952 15788980 27 18333450954082339435 16945 1 18267872687709652553 17349148 13 17967251983733291554 17804303 29 18411702092835261104 1813 80 17458340870532902964 18186145 218 18114170965141074980 19141452 34 17775003526905452327 19591789 44 18411416249744948218 200 152 18202280303573417353 20028762 73 18201714076418382246 20261772 1 18131347531210381430 21267235 1 18410300220179237059 21279426 13 18265049141590807844 21682296 61 17987526905246411174 221490 88 18336830887476102664 22182313 1 17774167768971150748 23402539 116 18342451556156758487 23522609 53 18121532152455888744 23557571 272 18201726115205736076 23559900 14 18409443725937621608 2871803 45 18334852831428846361 296302 2 11024108754522781029 3004659 81 18187081762858822672 3286 77 18334292076467405500 335352 9 18410292506549907389 34934 24 18412539942729391715 350125 39 18409450267162218216 3545911 37 18409450276084267307 4073 2 18041846245543685642 4214541 1 18410292484679568225 465052 167 18411704287859045858 5104073 3 18342175583017174536 542803 24 17313105250053731516 59755656 215 18335423430545565583 9709674 26 18264209282258455739 > <PUBCHEM_SHAPE_MULTIPOLES> 461.59 11.65 2.2 1 1.59 0.56 0.4 -3.45 -1.18 -0.35 -0.31 -0.25 -0.17 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 976.29 > <PUBCHEM_SHAPE_VOLUME> 257.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022634 (Alloepipregnanolone)
