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Showing structure for BMDB0000534 (Campestanol)
22833530 -OEChem-03232312373D 79 82 0 1 0 0 0 0 0999 V2000 -4.9586 3.8281 0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 -1.3545 0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3829 -0.7730 -0.8823 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9031 -0.9692 -0.8716 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4914 -0.2529 0.3871 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0610 -0.3694 0.4517 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7798 -1.0418 0.0084 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2294 -0.5993 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 0.1609 -0.8871 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7639 -0.6856 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 -1.3451 -2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 -0.4436 -2.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 -1.3997 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0670 -0.5221 -2.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 0.4422 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -2.8768 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 -1.7280 0.8465 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5767 1.6951 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 -1.8403 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 1.9521 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1628 2.4265 0.1797 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2538 -1.3468 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -1.3746 2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 0.1644 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9275 0.5511 -0.1784 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4632 1.8877 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9287 0.5228 -1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 2.2002 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 3.0917 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 0.3163 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 -2.0410 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 0.8123 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 0.0470 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 0.4588 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -0.9865 2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7511 -0.0790 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 -0.0434 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -1.7060 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 -2.3486 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -0.7167 -2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 -1.0280 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 0.5905 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 -2.4017 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 -0.6877 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 -1.5757 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4752 -0.0750 -3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 0.1307 2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7409 0.2104 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 -3.4658 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 -3.2331 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 -3.1478 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 -2.8184 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1038 2.0208 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5395 2.0196 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -2.5253 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 -2.2079 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5931 -1.9305 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4816 2.2587 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0213 2.4548 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2458 2.2573 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -1.7588 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 -1.8351 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -0.3175 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 -1.5789 2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 -2.0005 2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 0.5342 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 0.6984 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3794 4.1007 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6229 -0.2311 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5179 1.7575 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 1.2948 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5824 -0.4438 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.6716 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9024 2.4807 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5449 1.3394 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3039 3.0381 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 2.9292 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 3.3045 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 3.9887 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 68 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 30 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 32 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 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 20 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 25 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 69 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 70 1 0 0 0 0 27 71 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 M END > <PUBCHEM_COMPOUND_CID> 22833530 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 11 36 58 48 68 41 16 49 59 39 47 54 27 51 50 31 42 35 46 57 43 2 44 66 24 14 30 26 20 63 37 65 53 64 10 21 25 52 34 40 1 55 56 62 9 13 33 60 8 7 15 45 29 67 3 19 5 17 38 32 28 12 61 22 4 23 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 21 0.28 68 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 17 22 24 25 26 hydrophobe 5 2 3 7 11 13 rings 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> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 015C697A00000006 > <PUBCHEM_MMFF94_ENERGY> 97.4555 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.909 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 15647055984427893462 10319926 262 14635137976981334746 10554248 39 17702376252489308542 10670039 82 17275106128467072120 11135609 201 18410859862928596081 12596602 18 18260548909228620043 12633257 1 15647066970369063562 12954195 1 14045477634541307778 13383661 66 11309760819253690989 13627167 48 17346597525567164888 13690498 29 16557610014567340351 13911987 19 17418094308576467203 14251751 18 8790879688004521184 14739800 52 18261951843200463056 14790565 3 18410854335079020768 14848178 5 8574713498881762420 15183329 4 15913334606688804750 15361156 5 12895078452499866162 15475509 35 11026098875096521676 15575132 122 18131071528191135528 17349148 13 8285908125055753967 17780758 139 12540689319301444189 17913733 40 17603297151166359058 17980427 23 17530693112513022839 19958102 18 15626228996551581508 20567600 247 9943802288165755604 21033648 29 16660636311373783269 21033650 10 13973699286471010019 21223535 225 18343301475226216492 21756936 100 18340484568936647014 22122407 14 18408889551098401480 22393880 68 15984808338087372271 23559900 14 18124880062130225410 23569914 152 13251727910895889569 23569914 2 17830689349746366084 25122255 55 9367343756044029968 2748736 6 18335696183213714560 2838139 119 18412543241227676656 392239 28 15140971672324488824 4058900 60 18059863826671939094 4258327 124 18272928294420961533 439807 62 8718534026647957145 474113 269 12468641672904029841 5104073 3 15792283787612658136 543368 44 18411978095886304765 633830 44 18339919307827038727 6608658 132 17632303350033471552 > <PUBCHEM_SHAPE_MULTIPOLES> 590.94 16.91 3.04 2.01 22.12 2.42 -0.32 16.1 -0.42 -0.07 0.51 -1.09 -0.62 -0.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 1215.327 > <PUBCHEM_SHAPE_VOLUME> 340 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000534 (Campestanol)
