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Showing structure for CHEM034329: Kanzonol P
77916093 -OEChem-03242317133D 51 54 0 1 0 0 0 0 0999 V2000 -1.7214 -0.8010 -1.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 2.4718 0.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.5553 -2.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 1.6511 1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6382 -3.1338 1.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 1.3992 -0.9866 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4319 0.6199 -1.5103 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2827 0.3397 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 0.9264 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 2.6800 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 -0.8868 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 1.8162 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 0.2998 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 0.4218 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 0.5421 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 2.0426 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 -2.0676 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 1.4089 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 -0.7585 1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 -0.1321 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 -1.9955 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 -1.5868 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 0.0133 -3.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -2.1968 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 2.5523 2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 -1.4132 1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3696 -3.6575 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 1.6228 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 0.8726 -2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 3.4143 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 3.1408 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7661 1.3720 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 2.7290 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 -3.0181 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5581 -0.7070 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6165 -0.0712 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 0.4266 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 -2.2146 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -0.6608 -3.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 0.9986 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 0.0986 -4.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3481 -2.9019 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 2.6257 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 2.1671 3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 3.5609 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 -0.6250 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3344 -2.0686 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1310 -0.9740 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -3.7882 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -4.1777 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 -4.1406 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 21 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 14 19 2 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 77916093 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 14 27 7 18 21 2 12 13 22 23 4 11 20 8 26 16 19 17 9 25 1 28 5 10 24 6 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.36 10 0.28 11 0.08 12 0.08 13 0.08 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.28 21 0.08 22 -0.29 23 0.28 24 -0.28 25 0.28 26 0.14 27 0.14 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 4 -0.36 42 0.45 5 -0.53 6 0.14 7 0.42 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 24 26 27 hydrophobe 5 1 6 7 8 11 rings 6 2 6 7 9 10 12 rings 6 8 11 14 17 19 21 rings 6 9 12 13 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 3 > <PUBCHEM_CONFORMER_ID> 04A4E7BD00000003 > <PUBCHEM_MMFF94_ENERGY> 101.3037 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.144 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17336450949278066016 10305334 12 15173882929083978406 10382601 240 17773595121145455600 10498660 4 8285900390130974830 10906281 52 17415559814037322240 1100329 8 16684875891744034189 11135609 12 18113901563037930377 11387372 6 17188130094740432766 11578080 2 17970606521233932020 11796584 16 17969214543380346586 12422481 6 17274545317370187362 12633257 1 17775568641174243951 12892183 10 18057612156033735809 13103583 49 18200333064460186675 13140716 1 17846490469638791476 13383661 66 15649912545316700857 13583140 156 18270381833579560020 13726171 33 17985299363508597404 13965767 371 13613703782015749737 14251751 18 18186801357624614946 14251764 30 17459208411594246443 14790565 3 17553480679756435872 14950920 106 18060145370452243707 14955137 171 17561370556970603396 14957384 54 11455619724937170838 15475509 35 18336554888335151667 1813 80 17458625683152629789 19784866 135 18335425629953280537 20681677 274 18411979161091058696 20739085 24 17632028549320010568 20775530 9 18041277673420733314 21756936 100 15408643522137390184 22907989 373 8069729785628673223 23503958 8 18187368688027569726 23559900 14 18334850602388636820 2838139 119 10663810859059950586 3380486 145 18057308690951407981 3472631 163 11671790321424609291 392239 28 18341598331524562930 5104073 3 18202007646507372929 5486654 36 18268710498611493818 56638632 33 17394711896600377882 > <PUBCHEM_SHAPE_MULTIPOLES> 526.3 10.21 3.46 2.18 1.75 1.39 1.14 8.51 -5.39 0.95 -2.14 0.97 -0.44 1.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 1154.245 > <PUBCHEM_SHAPE_VOLUME> 284.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM034329: Kanzonol P
