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Showing structure for BMDB0002163 (Trihydroxycoprostanoic acid)
122166 -OEChem-03232312363D 81 84 0 1 0 0 0 0 0999 V2000 -1.1248 1.0449 -1.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 0.5154 2.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 3.8424 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6656 -1.2286 1.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1749 0.1348 -0.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -1.0247 0.6207 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4521 -0.8536 0.7514 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2231 -1.2428 -0.5310 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5926 -0.1541 -0.5693 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1605 -0.3110 -0.7729 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8985 0.0755 0.5688 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6712 -1.0282 -0.0147 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7675 -0.3076 -1.6680 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7600 -0.3809 -1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 -0.7054 1.9362 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1765 -1.6207 1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3282 -0.7057 1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 -1.6336 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 0.6043 -1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 1.6047 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 -2.7171 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 -1.5913 -0.8811 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5029 -1.7692 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5474 2.0932 -1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 2.4696 -0.3543 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3676 -0.3119 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1920 -1.3130 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7022 -1.0065 -2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 0.1621 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9149 0.3684 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2935 1.8521 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2769 2.6222 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3370 2.5165 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 -2.0766 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 0.2135 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 0.8890 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 0.0499 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -0.5569 -2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 0.3927 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 -1.3442 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -1.4857 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 -1.1367 2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 -2.6444 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 -0.3313 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 -1.7730 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 -2.6608 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2683 -1.0409 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 0.3808 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 0.3834 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 1.8582 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 1.9161 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 -2.9599 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -3.4309 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 -2.9364 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 -2.6818 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 -1.8947 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -2.5056 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 -2.0499 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 2.6729 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 2.3887 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 2.3876 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 1.1576 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 0.6091 3.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9469 -1.7490 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2956 -1.8535 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 0.0762 -2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 -1.2059 -2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 -1.4970 -2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 3.9557 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 0.6095 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4956 0.6846 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 -1.4933 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9432 -0.1363 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6762 -0.1161 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3084 1.8920 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2645 2.7582 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7047 3.6211 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8770 2.1086 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3242 2.6229 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6928 3.5228 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2815 1.9477 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 62 1 0 0 0 0 2 15 1 0 0 0 0 2 63 1 0 0 0 0 3 25 1 0 0 0 0 3 69 1 0 0 0 0 4 26 1 0 0 0 0 4 72 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 26 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 27 29 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 122166 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 11 0.06 13 0.28 15 0.28 2 -0.68 25 0.28 26 0.66 3 -0.68 4 -0.65 5 -0.57 62 0.4 63 0.4 69 0.4 72 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 31 32 33 hydrophobe 3 4 5 26 anion 5 22 27 29 30 31 hydrophobe 5 7 8 12 16 18 rings 6 10 11 19 20 24 25 rings 6 6 7 8 9 13 14 rings 6 6 9 10 11 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <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> 0001DD3600000001 > <PUBCHEM_MMFF94_ENERGY> 127.4108 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.377 > <PUBCHEM_SHAPE_FINGERPRINT> 10554248 39 17203052885536691109 10556698 54 16414058666316110601 11456790 92 17894906296364279424 11475781 23 16486976155143738593 11497681 19 9871754598111344464 11578080 2 17897169245986755264 11646440 116 16732701653337651309 11963148 33 10953456357952850825 12236239 1 18260544549979420779 12422481 6 16298391254006197623 12596602 18 18114184185461719849 12778500 126 18333730187218068432 12838862 33 15338823258600681522 13224815 77 16589137407067119886 13383668 262 11819272201341413248 1361 4 9151175359361270505 13782708 43 12324242789353117153 14294032 229 18127417752168101369 15142383 8 17989482996613883874 15183329 4 14333120850593954017 15238133 3 18060133271597545770 15840311 113 18186802479032955501 17349148 13 14345781773425645006 18608769 82 15140685795185654842 19958102 18 15913338961748713205 20511986 3 17060328639383308246 20715895 44 18273500056670795262 20775438 99 12535044426520475101 21033648 29 18059564819812357883 21267235 1 16008745775871508810 21623969 137 14851608769616602715 21781051 124 14057000486720218920 21859007 373 17059760140294717915 22122407 14 18338807800856473105 22149856 69 16877949356514263755 23559900 14 17704077304515684142 23569914 152 13682119665142559057 23569914 2 17838571761891707689 23569943 247 17459729454956266187 25222932 49 10737289060580095816 2748736 6 18271805688743498205 2838139 119 18342453738770316885 3178227 256 16298386842874162504 350125 39 16950273001794998670 3680242 22 16878214359463348768 392239 28 16732977678428059561 4093350 32 18410860988684872190 439807 62 8790885186385690201 465052 167 12540692630578836734 5104073 3 17313383503820840627 57724786 102 18261392307756617604 > <PUBCHEM_SHAPE_MULTIPOLES> 649.78 16.64 2.81 2.15 21.98 2.15 -0.18 11.46 -2.22 1.1 0.16 -0.51 -0.22 -1.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 1356.484 > <PUBCHEM_SHAPE_VOLUME> 365.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002163 (Trihydroxycoprostanoic acid)
