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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C51FD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 66.7149 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.539 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18122627158509542370 11370993 70 18413102879207340336 11578080 2 18189635864198656357 12156800 1 16625973210770652958 12422481 6 18335406942946409938 12597179 24 18408881802692081685 12788726 201 18047761686741598893 12930653 34 18412544336095898113 13140716 1 18336545993373329339 13583140 156 17989201581419114320 14178342 30 18335425681482533421 14251751 93 18339641247380288147 14713325 29 18261961851011975499 15439362 3 18121494661485564216 16752209 62 18266170810960125522 17492 54 17831039939024749182 17980427 23 17911206478488617298 20554085 129 17986927726879799744 20691752 17 17676488294052380991 20905425 154 18341906211285177223 21279426 13 18270694086687533582 22121540 332 16883277361812904293 22182313 1 18265072292008033851 22393880 68 18272937102485762604 23419403 2 17318716972871261957 23558518 356 18333454257144727539 23559900 14 18126563410079185354 23566358 2 18343027666348969207 27425 322 17168154437383329993 3027735 51 18339358677667270323 3298306 158 18341894078176119560 4340502 62 18341896242971823813 469060 322 18192168181675666745 508706 21 18336559299118650430 5265222 85 18196380441108551292 5895379 119 16266868040541946537 59755656 215 18411701023905414711 6669772 16 18115302259817011611 9862522 239 18410288146825564899 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 537.96 9.12 4.59 1.53 0.34 2.77 -0.19 -8.64 -0.27 1.04 0.53 -0.36 -0.18 0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1112.683 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 311.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 61 112 92 107 125 59 39 104 55 135 64 50 145 142 134 89 141 144 147 106 14 108 121 95 152 29 93 156 85 120 12 143 80 131 33 60 155 138 74 31 86 154 97 96 19 149 153 126 122 118 4 139 41 114 109 83 113 36 105 43 62 71 148 76 57 2 140 73 157 98 119 81 63 133 103 34 44 88 77 30 158 151 25 58 27 13 117 129 99 56 132 40 79 127 146 78 137 32 68 26 20 35 37 115 72 123 66 49 48 94 130 11 100 38 24 116 150 47 87 124 101 7 28 22 45 15 84 65 3 82 102 51 136 23 70 67 128 53 46 17 9 16 5 91 90 111 8 110 21 18 10 54 52 42 6 75 69 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 1.45 10 0.42 12 0.57 15 -0.01 16 0.12 17 0.3 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 0.19 26 -0.15 27 0.14 28 0.19 3 -0.19 33 0.42 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 6 -0.65 7 -0.91 8 -0.48 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 11 13 14 hydrophobe 6 15 18 19 22 23 24 rings 6 16 20 21 25 26 28 rings 28 1 0 1 0 0 0 0 1 1