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Showing structure for CDB006275 (d-Phenothrin)
91581 -OEChem-12292200183D 52 54 0 1 0 0 0 0 0999 V2000 0.1740 2.0668 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 3.7544 0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5768 -1.1529 0.7154 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 1.3455 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 0.3489 0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4623 1.6896 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9497 1.1821 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 1.9443 1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -0.8201 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 2.6267 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -2.0058 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -3.1033 -1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7215 -2.3410 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 2.9063 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 2.1526 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 0.8363 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 2.7780 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 0.1360 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4910 2.0776 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5859 0.7566 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 -2.0110 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 -2.0055 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 -2.8515 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 -2.8696 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -3.7159 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 -3.7249 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 0.1410 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 1.7631 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 2.1327 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 0.8597 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5410 0.4466 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 2.9715 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 1.3663 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 1.9639 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -0.6964 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -2.8162 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 -3.9966 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6134 -3.3647 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 -1.5187 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 -2.5861 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -3.2056 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 3.8093 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 3.1917 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 0.3744 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 3.8068 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3493 2.5607 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5207 0.2161 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 -1.3662 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 -2.8451 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 -2.8797 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -4.3814 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -4.3981 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 2 0 0 0 0 9 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91581 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 160 129 141 22 45 173 56 43 147 135 6 5 115 103 84 154 120 96 19 78 75 87 44 121 57 97 49 15 134 42 82 99 132 152 14 104 167 81 34 76 156 91 29 51 58 21 148 65 86 11 90 30 145 60 35 27 89 67 70 98 144 133 139 142 130 162 138 3 92 31 64 114 109 95 17 93 165 40 28 4 153 61 172 150 140 79 13 83 163 136 108 168 66 71 23 146 126 112 25 59 7 88 171 124 119 16 111 105 32 101 50 149 24 12 170 166 125 9 2 80 52 155 131 18 53 157 63 72 106 117 122 143 102 74 94 169 54 48 47 62 164 116 10 113 8 68 110 123 39 38 118 20 41 36 158 46 55 159 26 107 161 85 127 137 77 174 73 69 128 151 37 33 100 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.43 10 0.72 11 -0.28 12 0.14 13 0.14 14 0.42 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.1 28 0.1 3 -0.17 35 0.15 4 -0.19 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.06 50 0.15 51 0.15 52 0.15 6 -0.1 7 0.09 8 0.09 9 -0.19 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 3 11 12 13 hydrophobe 3 4 7 8 hydrophobe 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 000165BD00000001 > <PUBCHEM_MMFF94_ENERGY> 71.4772 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18265618877750922572 107951 10 17458061552447335601 11014199 57 17546447138338038710 11370993 70 18410569561593813589 11513181 2 18273495671615357638 12038231 1 18266181630067393394 12422481 6 18193587591215897683 12539773 59 16116870967520683699 12553582 1 17905896133905257007 12838863 1 18049702045840156383 13122387 1 18122911919288903338 13140716 1 18195249918724926992 13402501 40 18267307529868630903 14251757 5 18264510514427600268 14466204 15 18049437050658228706 14725015 67 18120366562739510835 14931854 50 17833277419401606879 16112460 7 18127986199969149096 17093844 170 18411133598421737816 17627616 140 17180537979191638058 19930381 70 18121779431155156877 20621476 13 18339923705910076886 20764821 26 18337955571474469246 22113638 7 18339353050843205999 23559900 14 18411698755920348956 3298306 158 18046617907344904245 508706 21 18337393849934747630 5309563 4 17326621800098220819 6433294 58 18410577322668445096 9709674 26 18410576214461355229 > <PUBCHEM_SHAPE_MULTIPOLES> 517.46 9.1 5.74 1.18 1.32 2.18 -0.15 -2.63 0.39 0.09 -0.2 0.45 0.64 1.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 1099.405 > <PUBCHEM_SHAPE_VOLUME> 290.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006275 (d-Phenothrin)
