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Showing structure for CHEM033761: Kanzonol F
131752864 -OEChem-03252305553D 59 63 0 1 0 0 0 0 0999 V2000 0.1469 -0.3332 1.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 -2.8067 -1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 1.8436 0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 -0.0131 1.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -0.6924 -2.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -2.5446 0.9613 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4253 -1.6146 1.4005 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7502 -1.5246 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 -3.4848 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 -1.4033 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 -0.3023 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -1.9958 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 -1.6592 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -0.5853 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 0.8227 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 -0.5296 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 0.7037 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 -0.3476 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2692 -1.7406 -1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 1.8153 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3659 -0.9207 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0565 -0.6291 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 0.4726 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7030 0.5275 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4485 2.3115 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 2.8135 -1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5766 1.8949 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4852 -0.7588 2.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5422 3.0894 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 3.1710 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 4.4203 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 -3.1174 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 -2.0519 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 -4.0378 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 -4.2318 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 -2.6234 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 1.7701 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -2.1923 -2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3817 -1.5791 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7528 0.4067 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6009 0.0522 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 0.5748 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 3.2921 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4342 2.3962 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5338 1.6336 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 3.8030 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 2.5003 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 2.9195 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 1.9065 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 -1.1706 -3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 -0.0529 3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 -1.3347 3.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2113 -1.4338 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 3.1007 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2948 2.4058 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 4.1305 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 4.3067 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 4.9505 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 5.0382 -0.6342 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 9 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 14 1 0 0 0 0 4 28 1 0 0 0 0 5 21 1 0 0 0 0 5 50 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 24 41 1 0 0 0 0 24 42 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 29 2 0 0 0 0 27 49 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752864 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 12 3 11 18 9 19 21 6 8 4 15 10 7 5 20 13 16 1 22 17 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 0.08 15 -0.15 16 0.03 17 0.08 18 -0.14 19 -0.15 2 -0.36 20 0.42 21 0.08 22 -0.18 23 -0.29 24 0.28 27 -0.29 28 0.28 29 -0.28 3 -0.36 30 0.14 31 0.14 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 49 0.15 5 -0.53 50 0.45 6 0.14 7 0.42 8 -0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 20 25 26 hydrophobe 3 29 30 31 hydrophobe 5 1 6 7 8 11 rings 6 10 12 14 18 19 21 rings 6 2 6 7 9 10 12 rings 6 3 16 17 20 22 23 rings 6 8 11 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> 6 > <PUBCHEM_CONFORMER_ID> 07DA63A000000002 > <PUBCHEM_MMFF94_ENERGY> 109.3455 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.326 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18341322357783630341 10928967 22 10950957176981836108 11135609 201 18335703857919112601 11387372 6 10738380798196247320 11578080 2 17534088297061379723 12120059 20 11167357575493155260 12633257 1 15864081974273923047 13103583 49 8069757333142845070 13544653 18 10880000176708107562 13690498 29 17488452156390869415 13944108 23 17763462811957869017 13947947 140 10015569637031245077 14114206 34 16415480398710136561 14251764 75 18340773632941696041 14341114 328 13984659270037659566 14347329 18 18408038507365261960 14790565 3 18408605838079712844 14848178 5 10231456511497350181 15064981 113 17489598848914776444 15082195 135 18125701432287030397 15163728 17 18341616975586814903 15183329 4 17274831263555552558 15475509 35 8356242759257424333 15513586 35 16591134192807410852 15575132 122 18413385424232314229 17780758 139 10737278048115085061 17980427 26 17680697126454707547 18608769 82 18267586991033707051 20511986 3 17845924204951961490 21033648 144 17985269818591475136 21033648 29 17895198835376996018 21223535 225 18410856534725016124 21458453 9 14274320157634623444 21756936 100 18334012830220155522 22122407 14 18262803943252633107 22393880 68 17846484925015256227 23559900 14 16415189135492733346 23569914 152 17485670160751127260 27425 322 17901105214700388785 2838139 119 18409164398797564454 3388396 114 17114381996889143628 392239 28 15140968391022118510 469060 322 15140967296048167921 474113 269 11170210769755816777 50677037 204 18263920106585849172 5104073 3 17313100852402918714 5283173 99 18200026373967844752 57724786 102 18113615664825179154 6034566 193 18130516232470517433 633830 44 18261951851700921530 6608658 132 18338499924805477701 7288768 16 17749109976457691705 7970288 3 9799694800760643764 > <PUBCHEM_SHAPE_MULTIPOLES> 608.62 13.76 4.23 1.97 10.96 3 0.07 15.19 -3.08 -2.7 -0.75 -2.11 -0.5 -0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 1347.03 > <PUBCHEM_SHAPE_VOLUME> 326.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM033761: Kanzonol F
