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Showing structure for CHEM028223: Murrayacine
5319962 -OEChem-09042105553D 36 39 0 0 0 0 0 0 0999 V2000 -2.9981 0.3833 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 3.9765 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 -1.6442 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 -0.8758 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 -0.6848 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -0.7963 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 0.5559 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 0.3784 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 0.3118 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -2.1225 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 -1.0697 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -2.0950 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0093 1.6253 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 1.7281 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 -0.8720 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 -0.8703 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 1.1429 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 -1.6670 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 0.5612 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 2.8576 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1432 -0.8235 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3534 -3.0867 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -3.0082 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -2.6408 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 2.6955 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2394 0.0162 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -0.8312 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2360 -1.7602 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2257 0.0177 1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2215 -1.7586 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9656 -0.8281 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 2.2246 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 -2.7456 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8743 1.1983 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8877 2.7688 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 -1.2558 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 20 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 18 2 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5319962 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 -0.29 11 -0.15 12 -0.18 13 0.09 14 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.42 21 -0.15 22 0.15 23 0.15 24 0.27 25 0.15 3 0.03 32 0.15 33 0.15 34 0.15 35 0.06 36 0.15 4 0.42 5 -0.15 6 0.03 8 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 4 15 16 hydrophobe 5 3 5 7 9 11 rings 6 1 4 6 8 10 12 rings 6 5 6 7 8 13 14 rings 6 9 11 17 18 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00512D1A00000001 > <PUBCHEM_MMFF94_ENERGY> 58.9477 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.877 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18124573333853038866 10411042 1 18194402418751587943 10616163 171 18411702050102054422 10670039 82 18261971691241571876 10906281 52 18340786891668606471 10967382 1 18266459991081784806 11045515 52 18114178666060102933 12107183 9 17614273369809588994 12236239 1 17846501465562294323 12403259 226 18341888580940136912 12553582 1 18410569625960235851 12788726 201 18334851693114748968 13140716 1 18194689391101041995 13544653 18 18335985345569435599 138480 1 15456494804700972997 13862211 1 18411132562881432366 14178342 30 18191570966415115898 14508225 48 18410001148331703189 14787075 74 18042127733336622034 14790565 3 18339088090448810641 15196674 1 18410856551055136230 15442244 35 18192710047423894586 16087824 20 18338235948058754589 16752209 62 18336813196310553491 16945 1 18410573980893491557 17349148 13 17894633660424637642 17357779 13 18337374011802476677 17492 89 18265332816055861594 17980427 23 17274552026615830833 19141452 34 18130510824700931935 200 152 18202559601107398791 20510252 161 18342458088838893600 21029758 11 18411693322791533133 21029758 27 18334864960675011445 21236236 1 18341895143433718337 21267235 1 18410020952378256282 21641784 216 18114760273272402324 221490 88 17974854178974334635 2297311 6 18340501010087124806 23175994 123 18334296513369017245 23402539 116 18343578547380770791 23557571 272 18272661108483465812 23558518 356 18117007584623216066 23559900 14 18338512062414593704 23845131 108 17474966328797445417 283562 15 18338795620239056729 2871803 45 18407754833417665926 3091708 16 9063750999118350961 312423 11 18114188476102659410 3286 77 16845281800299769115 335352 9 18410856521238428349 34934 24 18339071708931515863 350125 39 18411703197301408096 352729 6 17980475659582871521 4214541 1 18338516335838234472 5104073 3 18340201870226275002 5283173 99 18115573869064316309 68521 5 18410856551102829972 7097593 13 17465367626435221962 7164475 11 18409732833593216396 7364860 26 17907015436969543497 9709674 26 18341336583084735694 > <PUBCHEM_SHAPE_MULTIPOLES> 415.45 9.56 2.89 0.76 4.49 2.73 0 -3.73 0.01 -1.51 0 -0.71 -0.13 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 941.545 > <PUBCHEM_SHAPE_VOLUME> 219.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028223: Murrayacine
