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Showing structure for CHEM035847: 15H-11,12-EETA
87398174 -OEChem-10101909023D 56 56 0 1 0 0 0 0 0999 V2000 -3.1773 -2.8870 -1.6749 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 -2.7569 1.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 1.2233 -2.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 3.4663 -2.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8328 -1.6606 -1.3401 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3797 -1.6922 -1.7569 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2863 -1.5786 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -1.3766 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 -2.1553 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 -1.7887 0.5044 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1087 -0.2260 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 -1.7732 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 -1.3627 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6526 -1.2931 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 0.0095 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7553 -0.9612 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 1.3642 2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1175 -0.8912 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 1.8458 2.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 3.4084 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 2.9298 1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 3.5371 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 2.2257 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 2.3933 -2.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 -1.2566 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 -1.3364 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7784 -2.3441 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3526 -1.8330 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -0.4049 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 -3.1223 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5626 -0.8141 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6643 0.5956 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -1.0785 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 -2.7695 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 -0.3831 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 -2.0756 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -2.2556 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 -0.5399 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -0.8149 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 -0.0004 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -1.7221 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 1.2989 3.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8273 2.0883 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 -3.6203 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3743 -1.8478 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1335 -0.1164 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8919 -0.6529 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 1.2682 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 2.7441 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 4.3919 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 3.5140 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 4.2699 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 3.9583 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 1.8293 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 1.4935 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3586 1.3448 -3.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 2 44 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 15 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 87398174 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 66 65 8 78 33 19 56 114 43 71 36 4 126 125 5 107 24 101 100 6 84 74 98 113 29 54 64 73 45 47 48 63 40 21 86 10 38 58 104 26 106 23 42 35 83 11 17 77 95 89 116 62 93 68 96 121 75 59 120 41 51 49 111 91 105 44 53 39 110 112 92 46 50 122 9 67 118 37 72 12 115 123 127 99 61 117 80 55 20 14 70 82 87 15 81 31 16 3 108 109 97 94 52 60 13 124 28 90 30 7 27 32 22 119 34 76 88 85 25 2 103 57 79 102 18 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.3 10 0.42 11 -0.29 15 -0.29 17 0.28 19 -0.29 2 -0.68 20 0.14 21 -0.29 23 0.06 24 0.66 25 0.1 26 0.1 29 0.15 3 -0.65 30 0.15 32 0.15 39 0.15 4 -0.57 44 0.4 48 0.15 5 -0.05 51 0.15 56 0.5 6 0.09 7 0.23 8 -0.19 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 12 13 14 16 hydrophobe 4 20 21 22 23 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0535971E00000001 > <PUBCHEM_MMFF94_ENERGY> 11.5547 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.73 > <PUBCHEM_SHAPE_FINGERPRINT> 10087517 78 18202556281498697106 10816530 145 18334284392808472882 11595378 159 18266727001115695330 12156800 1 17560260075368826980 12166972 35 18261949773047422447 13615921 28 17915164939755154373 15876981 60 17988916820760273758 18336668 15 18410570703928500881 20600515 1 18333737931165922710 20765182 5 18273214179532006536 445580 44 18042109969763310208 445580 8 17982769344365955625 469060 322 18113898209211635080 474144 1 18265923361194667385 58250162 1 17771660929931567837 9925002 15 18272939335979617009 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 10.03 4.81 2.7 17.5 3.85 -1.45 -7.4 4.39 -1.52 -1.04 -0.82 2.04 -3.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 900.72 > <PUBCHEM_SHAPE_VOLUME> 286.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM035847: 15H-11,12-EETA
