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Showing structure for BMDB0002360 (Erythrodiol)
101761 -OEChem-09032120283D 82 86 0 1 0 0 0 0 0999 V2000 7.0261 -1.3307 -0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1511 3.1317 1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 0.8444 0.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3586 -0.4903 0.4130 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9245 -0.4021 0.6983 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8541 0.4517 -0.5714 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5803 0.3203 -0.5368 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4643 1.6170 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -0.4080 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 -0.4389 0.4872 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9609 1.7192 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 0.2682 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 0.9442 0.2000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6487 1.7332 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 -1.2669 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 -1.8522 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 1.5467 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 1.7871 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 -1.1658 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -1.2170 -0.4792 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2485 0.2902 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -0.4225 -1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 -1.9315 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 -1.5716 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 0.8273 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2084 -1.6697 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7850 -0.2969 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 1.8982 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 1.1722 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 0.7678 -2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5955 -2.6970 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7904 -2.1581 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -1.1231 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -0.2641 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 2.6297 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 1.1409 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4421 -0.7095 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 2.2256 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1291 2.3732 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 2.1078 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 2.5537 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -0.9344 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 -2.3294 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 -2.4391 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 -2.3542 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 2.5190 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 0.9153 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 2.7580 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 1.3657 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 2.0318 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 -1.7677 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3117 -1.7679 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3954 1.3671 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 0.1365 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 -0.0938 2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 0.0069 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 -1.4411 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 -0.5206 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 -1.5501 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3151 -2.9873 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 -1.4381 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -2.5325 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7409 1.7687 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7900 0.6775 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8819 -0.3349 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4984 -0.0519 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 2.0626 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0108 1.5036 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9321 1.2659 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4539 2.1873 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 0.7896 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 0.5875 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 0.2498 -2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 1.8436 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 -2.4040 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1902 -3.6883 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6841 -2.7916 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8818 -2.2418 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3960 -3.1471 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 -1.4874 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3029 -0.9900 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 3.7224 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 81 1 0 0 0 0 2 28 1 0 0 0 0 2 82 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 20 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101761 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 10 0.14 15 0.14 19 -0.29 2 -0.68 20 0.28 28 0.28 51 0.15 6 0.14 81 0.4 82 0.4 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 3 12 29 30 hydrophobe 3 26 31 32 hydrophobe 6 10 13 24 25 26 27 rings 6 3 4 5 7 8 11 rings 6 3 4 6 9 15 19 rings 6 5 7 12 16 20 23 rings 6 6 9 10 13 14 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00018D8100000001 > <PUBCHEM_MMFF94_ENERGY> 146.7534 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.903 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18410855473250537994 11007060 377 17895198826143593920 11135609 187 17967533523203259012 11524674 6 16702300170369052063 11545043 162 17775847899810510961 11578080 2 17201382693230696625 11796584 16 18059860502630476246 12107183 9 17834114147834350409 12107698 1 18201156641276230393 12166972 35 18341615948873853464 12236239 1 18411983559195643988 12516196 113 18408884053207569340 12596602 18 18273495680521425840 13533116 47 18339080522267613300 13583140 156 17131827634369399049 1361 2 18334857221255441538 13782708 43 17418373605625373479 14294032 229 18128822937784073225 14347332 77 18413386562240184007 14787075 74 18186802473920161016 14790565 3 17895765001934108276 14840074 17 17095529486850513439 14856354 85 18131636690521901447 14955137 171 18060415832869036608 15082195 135 17532667934549787764 15183329 4 17967817137363781074 15788980 27 16487249967487316601 15799311 1 18270412597992594198 17349148 13 18187082888662376635 17844677 252 18059857276835886528 17857418 61 18334855025993630375 18681886 176 18409444821697263192 18927931 339 18130788980263547703 19958102 18 18186795894072987798 21033648 29 15984814900865563387 21033650 10 18125750952838252156 21236236 1 18408605846917170923 21267235 1 18260551160751630515 21424621 283 12830027952273053359 21859007 373 13757260409784938371 221357 26 18259700103616280276 22393880 68 17895463757006370685 23522609 53 18118715199423274900 23559900 14 18188488107082333981 23569914 152 15726092006632091671 23569943 247 17898002426941089442 24771293 8 18260827146597152436 3004659 81 18040992959911262150 34797466 226 17560806571576642520 350125 39 18408603665226823817 3633792 109 18040425604038716453 397830 11 16987699346617430330 4015057 19 17749679574656931488 497634 4 18408884019153864405 504579 68 18335974325211044135 5104073 3 18410289186123443680 7495541 125 17988639730950524968 > <PUBCHEM_SHAPE_MULTIPOLES> 646.81 15.76 2.54 1.63 4.6 0.09 -0.04 -5.6 -3.24 -2.17 0.2 0.17 0.09 -1.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1366.693 > <PUBCHEM_SHAPE_VOLUME> 358.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002360 (Erythrodiol)
