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Showing structure for CHEM045024: 1-tetradecanoylbenzotriazole
12806180 -OEChem-10101916073D 55 56 0 0 0 0 0 0 0999 V2000 3.6237 -1.6182 0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 0.2801 0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 1.6342 0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 2.0235 0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -0.4062 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 0.4477 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 0.4178 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5021 -0.4296 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -0.3838 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 0.3722 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 0.4901 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0971 -0.4541 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 -0.3658 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4023 0.3464 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 0.4753 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6520 -0.5327 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 -0.3962 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9187 0.3082 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1432 -0.2287 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9451 0.9079 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 -1.5220 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3425 0.7787 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0722 -1.6369 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8922 -0.5078 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9711 -1.0480 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9912 -1.0732 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2377 1.1219 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2728 1.0740 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 1.0791 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 1.0729 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4624 -1.0713 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5126 -1.0963 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 -1.0046 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 -1.0710 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7978 1.0331 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8321 1.0274 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 1.1716 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 1.1087 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0939 -1.0817 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0827 -1.1417 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -1.0653 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.9778 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4482 0.9971 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3879 1.0045 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 1.0743 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 1.1463 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6826 -1.1863 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6152 -1.1789 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9314 0.9507 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9997 0.9443 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8012 -0.3381 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 -2.4069 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9864 1.6524 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 -2.6256 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9724 -0.6283 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 4 20 1 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 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 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 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 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12806180 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 50 6 104 67 89 36 9 61 100 91 26 24 35 90 68 8 20 34 84 55 85 5 62 82 71 88 108 110 14 56 54 57 48 65 37 58 52 112 103 60 49 113 18 101 87 47 92 38 32 41 74 10 111 15 76 99 86 75 42 96 17 53 7 11 19 51 83 21 102 70 66 30 64 79 46 13 73 31 80 43 78 69 2 59 33 29 98 77 93 4 23 107 94 16 81 22 12 3 45 105 95 44 39 72 106 109 63 27 40 25 97 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 15 0.06 17 0.52 19 -0.15 2 0.56 20 0.23 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.42 4 -0.23 52 0.15 53 0.15 54 0.15 55 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 18 hydrophobe 5 2 3 4 19 20 rings 6 19 20 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00C3682400000001 > <PUBCHEM_MMFF94_ENERGY> 22.2182 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.399 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18202844361538775686 12522641 33 18344146982540997703 14251764 46 8286200553079764627 14251920 1 18410573980856483842 14344974 52 10952041261613845197 15061470 23 18413669102907302457 15510794 2 18260270763732694051 15840311 113 18187367670294979108 16120349 18 18411418436010077700 16728433 110 17846774130933509568 20812841 46 18409164420594479200 21315763 28 18411982446989102776 21362267 2 18271791467991496977 21362267 313 18268710507649879899 21792934 111 18060413634283612112 232437 2 18411981365353475031 23378982 100 16588884515045440483 23581129 1 18409449184756236295 3092352 35 17989205945928631799 33684 2 18410855460133443051 4073 2 18041002903689351050 439807 62 18272370884474088336 5283156 175 17988925561619958170 59520647 119 18336548312761995667 59521120 56 16701726254842190135 67123 10 18411418415415728515 8209 1 18410293613981348549 9663363 56 15936408953393401900 > <PUBCHEM_SHAPE_MULTIPOLES> 473.1 47.9 1.31 0.6 121.08 0.04 0 -2.07 -0.33 -3.34 -0.01 0.08 -0.01 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 943.894 > <PUBCHEM_SHAPE_VOLUME> 280.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045024: 1-tetradecanoylbenzotriazole
