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Showing structure for CHEM034528: 12-Dehydroporson
131753137 -OEChem-03242301333D 52 54 0 0 0 0 0 0 0999 V2000 -2.6241 1.7538 0.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -0.3627 0.9358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 -2.8381 0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 3.1768 -1.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -1.9482 1.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 -0.2684 -0.7639 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 -3.4788 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -3.3426 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -3.1152 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -1.9603 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 0.4116 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 -2.3731 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8301 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 1.3807 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7136 -1.7790 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2423 0.5730 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 -0.5160 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 1.6233 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 0.9194 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7703 0.9531 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -1.5922 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 2.6636 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 -0.2779 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 2.8991 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 3.4239 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 1.9100 2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 0.0433 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 2.9510 -2.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 -4.5199 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 -2.8817 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 -4.0203 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 -3.6996 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 -2.5145 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -4.0346 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -1.6574 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 -3.0762 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 -0.9203 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 -0.0619 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 1.6411 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 0.6794 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 3.4914 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 4.4193 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 -3.6030 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 2.9173 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 1.7963 2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 1.1860 2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3384 0.1120 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5317 -0.6922 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 1.0264 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 3.3763 -2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 1.8804 -2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 3.4487 -3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 26 1 0 0 0 0 2 17 1 0 0 0 0 2 27 1 0 0 0 0 3 15 1 0 0 0 0 3 43 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 21 2 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 21 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 22 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131753137 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 8 6 5 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 -0.14 12 0.06 13 -0.15 15 0.08 16 0.08 17 0.08 18 -0.14 19 -0.15 2 -0.36 20 0.2 21 0.51 22 0.08 23 0.51 24 -0.15 25 -0.15 26 0.28 27 0.28 28 0.28 3 -0.53 37 0.15 38 0.15 4 -0.36 41 0.15 42 0.15 43 0.45 5 -0.57 6 -0.57 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 10 11 13 15 16 17 rings 6 14 18 19 22 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 998 > <PUBCHEM_CONFORMER_ID> 07DA64B100000001 > <PUBCHEM_MMFF94_ENERGY> 123.9901 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.605 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 17692251154957402134 10675989 125 16756044582186733687 10708813 3 18343030968846153234 1100329 8 18269838773213595306 11513181 2 17774449407320798990 11578080 2 17387404636953812375 12035758 1 17976256838126397425 12156800 1 13964467632346750726 12403259 327 17346037899691459905 12422481 6 18194420917808527561 12553582 1 18409438185909526126 12633257 1 17908709423331190498 13122387 1 17979634533514599054 13140716 1 18268984452868678690 13402501 40 18269558252094196926 14020679 6 18041576801192884235 14117953 113 18268705026528168910 14178342 30 18342727534176600392 14790565 3 18339656611027607812 14840074 17 18188508933610660028 17349148 13 18131067139103609885 17818456 19 18202292411350196601 1813 80 17675926512330187820 19591789 44 18269277859406845366 19930381 70 17186434642902575925 20691752 17 18188759682254333926 20739085 24 18189060965261602188 20764821 26 17689714160387393102 20775438 99 17186399510692289077 21330990 113 18267878202226127732 23559900 14 18342453798245783689 238 59 17258188801848529452 3380486 145 17761228626184229985 338550 245 18194685006087476503 3493558 16 17412754904303639529 6287921 2 18272097123142525058 7097593 13 18050848015875341909 > <PUBCHEM_SHAPE_MULTIPOLES> 541.01 7.67 4.92 1.49 1.02 0.63 -0.1 1.83 2.38 -0.89 -1.88 0.39 -0.93 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1157.254 > <PUBCHEM_SHAPE_VOLUME> 298.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM034528: 12-Dehydroporson
