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-0.6474 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435B8C500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 123.4344 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.061 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 17249447766703608322 10967382 1 18267586990500255210 1100329 8 18267308621038243745 11578080 2 17604977144751025756 11680986 33 18411134714633258217 12035758 1 18266457594595568376 12156800 1 12552210736297055083 12553582 1 17907584623014628834 12788726 201 17544756729763680074 13122387 1 17979637827543239140 13140716 1 18341059519123333979 13149001 5 18266737982924453820 13583140 156 16664053516098361730 14178342 30 17696199479442724707 14223421 5 18409734001254634514 14790565 3 17620207433970302048 14955137 171 17552953657097865536 15219462 58 16226052235904127416 15420108 30 17915201198270669091 1601671 61 17478047159882146145 16752209 62 18051398871359418448 16945 1 17614862711661907870 17492 54 18047477716362301396 18981168 100 18334858328818141316 19591789 44 17256810521068371794 20028762 73 16760299683227728654 20510252 161 17910675702462076328 20600515 1 17770231461962778934 20691752 17 18043794408338934429 20905425 154 18200316640299342758 21421861 104 18335135440145386163 22182313 1 18408037420854047477 2334 1 18412262869387284193 23419403 2 16254952821682568766 23558518 356 18270680853471567377 23559900 14 18410851019131990745 23566358 2 18413669123389920716 2748010 2 18411418401507479311 2818148 4 18121818051058048782 3027735 51 18124872614624298268 3178227 256 17905063451996877585 350125 39 18340219530398715233 484985 159 15298223658315776312 589210 1 18413107264247363844 59755656 215 18340772653815136116 70251023 43 18343586252326071695 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 511.59 5.86 4.74 1.42 0.31 0.1 0 -0.04 0.03 -2.39 0 0.35 -0.01 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1084.372 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 283.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 118 101 123 106 34 56 36 5 51 117 28 108 76 92 47 70 41 120 16 45 62 110 88 7 64 119 21 121 81 94 86 43 3 95 77 6 55 99 100 111 124 23 109 61 31 37 10 75 112 44 18 65 74 115 66 50 122 91 40 68 102 4 57 39 53 60 52 90 38 116 72 69 32 98 97 73 20 84 2 105 48 114 12 87 78 35 46 63 107 14 93 104 82 113 85 9 67 80 54 79 89 26 103 96 19 71 83 42 30 27 22 8 13 49 29 33 58 59 15 11 17 24 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.65 10 -0.14 15 0.66 16 0.66 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 0.14 50 0.5 51 0.15 52 0.15 6 0.14 7 0.06 8 0.06 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 15 anion 3 2 4 16 anion 3 7 11 12 hydrophobe 3 8 13 14 hydrophobe 4 5 6 7 8 hydrophobe 6 10 18 20 22 24 26 rings 6 9 17 19 21 23 25 rings 26 2 0 2 0 0 0 0 1 1