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Showing structure for FDB023006 (7b,12a-Dihydroxycholanoic acid)
5283839 -OEChem-03232313533D 68 71 0 1 0 0 0 0 0999 V2000 -0.4021 1.9726 0.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 -3.3365 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2930 0.6712 2.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0167 -0.5075 0.8025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 0.0243 -1.0103 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0038 -0.9322 -0.0519 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5163 -1.0160 -0.3480 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1258 0.4225 -0.2263 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6839 0.4369 -0.4618 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1934 -0.1839 -0.4744 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1713 1.4451 -0.8577 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3512 1.4541 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -0.5761 0.5132 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8430 -2.2057 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 -2.0064 0.5863 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2889 -1.7091 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 -1.9787 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 1.8402 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 -0.3962 -2.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 0.3654 -1.3366 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3517 -0.1001 1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 0.0550 -1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 2.3029 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9431 1.2946 2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 0.0436 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 1.8698 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8374 0.5772 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1584 0.1732 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -0.5434 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 -1.3842 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 0.7337 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 0.2882 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 2.1498 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 2.4607 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 1.2787 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 -0.6635 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 -2.7889 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -2.8524 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 -1.7950 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 -2.2228 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8849 -1.9413 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -2.4177 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -2.6516 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 2.5981 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 1.8125 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 0.3319 -3.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3756 -0.4704 -2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 -1.3675 -2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 -0.1181 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9264 -0.8017 2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 -0.1004 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 0.8192 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 -0.0361 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 -0.8966 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 2.4612 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 3.2716 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 1.2628 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 1.6174 3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 2.8787 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4842 0.4625 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8541 -1.0406 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -3.5314 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 2.3955 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 2.0740 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 2.3231 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 0.1739 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 1.6707 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1495 0.4158 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 59 1 0 0 0 0 2 15 1 0 0 0 0 2 62 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283839 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 6 8 5 4 7 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 11 0.28 15 0.28 2 -0.68 27 0.06 28 0.66 3 -0.65 4 -0.57 59 0.4 62 0.4 68 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 5 5 6 10 14 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 13 15 17 rings 6 9 13 18 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00509FFF00000003 > <PUBCHEM_MMFF94_ENERGY> 96.8488 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.079 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17967809491773640845 10674148 151 17846509153923246740 10906281 52 18057039327909358192 11763715 3 13984946147777280590 11796584 16 14852148590796634089 12236239 1 17846501431149392797 12403814 3 17095786776781685790 12422481 6 17968364689257897135 12553582 1 18187640319303339308 12596602 18 17918276472021202123 12633257 1 18334294314134804175 12925494 130 18120082880604044109 13140716 1 18191583266552812660 13224815 77 18269538572748764366 13533116 47 18343304725819750374 13782708 43 16588023524547057915 146900 427 18343863329134016377 14790565 3 18045506575830434476 15163728 17 15984833627139251361 15183329 4 10663821863034720435 15238133 3 16343693331787993170 15475509 35 15864062182954172056 15840311 113 17846223237496613201 17349148 13 17822005398113391532 1813 80 16008750199502779311 18222031 100 10737281338091656246 18785283 64 17896043307040559493 19377110 9 18271801359205155399 1979834 28 18334014982014750510 21033648 29 18113609063566064061 21267235 1 18188214200075434374 21623969 137 18113339708717842291 21637258 2 14707201137185861577 21792934 111 18262788572076662429 22149856 69 18261406520636654953 22182313 1 17969205751234061294 23559900 14 18191291681603233270 23569914 2 15694584427412054273 268830 7 17703780431748686605 2838139 119 15123230975544678817 3178227 256 18335701603589029994 3286 77 13623794017783540476 34797466 226 14692005959125055225 350125 39 18335975386315651694 3680242 22 18409156723722811336 392239 28 18340190960244536088 4340502 62 18410009952961463715 465052 167 16805324400763170216 5104073 3 18116144481276206257 633830 44 17203605977975814903 8988823 20 13623535687916213054 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 13.2 2.4 1.97 16.06 0.9 0.34 -3.12 8.58 -2.04 0.2 0.51 -0.62 0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 1158.59 > <PUBCHEM_SHAPE_VOLUME> 309.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023006 (7b,12a-Dihydroxycholanoic acid)
