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-0.6395 -0.4334 -1.102 -0.2093 1.0719 -0.7152 1.6511 1.2403 -0.3568 -0.6035 -0.2616 1.2838 1.8527 -0.6789 1.2001 -1.0111 -0.4167 1.1881 -1.0808 -0.4864 -0.8184 0.5875 0.3556 0.2516 -0.3161 -0.2118 -0.5477 -0.37 -0.0613 -2.5246 -1.8122 2.7444 1.5945 1.7683 -0.9094 -0.6744 -1.6129 0.0687 -0.7322 -0.5544 0.8216 0.2032 1.7602 1.6201 0.7417 -1.2415 -0.1586 1.6445 -1.3436 -0.2827 0.6505 0.4515 -0.6889 -0.9598 0.7024 -0.3147 1.0197 -0.6387 -2.8127 -2.8961 -2.9734 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428618A0000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.3406 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.607 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13117999998393380313 10299344 5 18202282503071335463 10533779 1 16444487856883673972 10816530 90 15213316226914731166 11456790 92 8934997066534888646 11524674 6 15984814965970594319 12838862 33 15936403481235834196 13668630 136 17418097594458622420 13673619 4 17489862739794269033 13685833 64 15985099717284684010 13782708 43 17203027665473040661 14347424 109 12175611898041992106 14767858 380 17530677702581392081 14856354 85 18131630102590747301 14931854 50 17821723901714910077 150020 25 18186238437915156471 15064981 194 17677917757921069537 15082195 135 18334581291181476840 15183329 4 18408604734124963722 15352257 5 17989201556171420519 15392192 104 11671481452877225296 16994733 274 13623523559403147221 17134984 74 18131633366502498990 20554085 129 15791724226441713968 21150785 3 18113896070423481579 21267235 1 15841834443038586072 21781051 124 17060060388499885934 21792934 111 12031790258375387051 21792938 703 18114187488693179075 221357 26 18335421236576815664 23559900 14 18040999582761953849 23576562 1 17458907171657775399 3103668 31 16879649287185138891 34797466 226 18408038515775503608 3918712 181 16081372981525764436 4098825 35 18340767031708226625 4107672 100 18341044113603813237 439807 62 18131348579367355719 44317340 157 18271517680398811344 504579 68 18342184379663973718 5265222 85 18200588220109363719 5470011 282 18413105074083075037 59682541 52 18409733950463872768 6058803 2 17100284712028233521 6201460 15 15334934131370221134 9831232 110 18200310996638865950 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 617.83 27.13 2.77 1.72 14.64 0.18 0.58 7.63 -16.47 -4.01 -0.57 -0.82 0.26 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1300.055 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 10 106 100 97 119 135 115 140 31 40 124 88 144 73 45 56 145 142 87 80 110 52 37 113 95 131 137 104 35 103 53 23 120 96 105 101 70 86 18 81 43 72 68 108 123 112 109 148 46 128 143 62 98 134 122 57 84 76 126 93 136 49 118 74 125 141 34 94 36 20 59 132 107 29 44 117 41 60 83 26 17 92 127 147 24 8 15 21 63 146 67 48 90 9 77 139 82 47 138 25 55 89 133 27 58 71 75 130 69 1 38 51 32 3 78 12 16 2 129 4 99 28 102 79 121 13 116 5 64 30 111 14 65 33 114 50 61 39 7 91 85 66 22 42 19 54 11 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.19 10 0.27 11 0.3 12 0.41 15 0.62 16 -0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.18 21 -0.15 22 -0.15 23 0.19 24 0.03 25 -0.15 26 -0.15 27 0.08 28 0.08 29 0.08 3 -0.36 30 0.28 31 0.28 32 0.28 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.81 7 -0.66 8 0.27 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 6 16 18 19 21 22 23 rings 6 24 25 26 27 28 29 rings 6 6 7 8 9 10 11 rings 32 2 2 0 1 1 0 0 1 1