17753937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 11 32 11 9 22 23 10 12 12 13 14 12 30 31 8 9 15 16 10 17 18 11 19 20 21 24 25 26 27 28 29 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 3 11 7 19 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 4.0709 3.295 3.581 -1.2709 -3.4848 -3.0853 1.3989 0.6477 2.9228 -0.8665 3.4388 -2.5434 -3.9492 -4.155 1.1228 1.0805 0.9409 0.9288 3.2096 -1.1629 -1.3263 4.5858 3.2639 -3.8835 -3.3395 -4.9884 -5.1781 -3.6264 -4.1895 -4.0874 -2.4941 4.3915 0.2199 1.6179 -0.8472 0.5084 -0.217 1.7218 -0.7581 -0.6458 -0.7793 -0.6453 0.4829 0.6844 -1.4106 0.0681 0.0867 -1.6723 0.2753 -1.4847 -1.6543 -1.582 -0.6045 -0.9625 -1.676 -2.2895 -1.5992 -1.2805 0.4097 0.8491 -0.8277 1.8035 2.4262 1.0394 1.511 -0.0988 -1.6321 -0.1757 0.1408 -1.128 -0.5221 0.8126 -0.3297 0.6293 0.3367 -0.3906 -0.5628 1.4092 -1.1664 -1.0394 1.3302 1.4605 0.2649 0.1429 1.6237 -1.5031 -2.1336 0.0862 -1.4524 -0.8806 1.224 1.9661 2.0374 -1.2608 -1.5554 1.9446 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010EE75100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.087 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18410855473398231063 11715629 250 18335979792129242639 12173636 292 17632582617565192057 124424 183 11602814696896471295 12616999 72 17775009033169277654 12932764 1 18336549326336373171 13296908 3 18343019960681423581 15239154 128 17060346210120468129 1741750 31 17898280603234852621 17834072 33 17203606004462919383 18186145 218 18272938180601856518 190213 19 17775565329733086707 19107657 47 14634864236686693142 19422 9 17060344006791825127 20281475 54 15410886345147023639 20645477 70 17346324765200319190 22485316 2 13039183689120457806 23402539 116 18261942007709231862 23557571 272 18339371777180159101 3268164 11 18114175337581313199 53428517 58 18131914883821753130 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.45 9.38 1.35 1.27 0.16 0.13 -0.08 0.47 -0.39 0.16 0.41 -0.02 0.1 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 482.921 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 159.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 105 39 84 139 94 113 83 22 72 61 7 122 109 11 130 93 145 123 102 118 140 31 62 52 4 135 107 104 141 120 38 29 36 75 18 138 48 87 55 47 133 152 155 10 23 115 79 80 157 3 81 131 49 90 63 129 12 30 53 8 111 98 142 51 60 148 89 96 134 19 144 100 82 17 151 65 73 146 32 28 124 42 74 64 14 58 78 156 6 114 132 40 85 95 71 97 106 137 41 46 56 154 59 76 15 33 128 5 34 119 13 16 112 68 147 117 91 86 70 57 136 116 25 127 121 126 88 43 9 21 153 50 125 45 150 67 110 54 143 35 20 44 101 2 66 99 149 26 92 24 77 69 103 37 108 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 10 0.25 11 0.66 12 0.55 13 0.37 14 0.37 2 -0.57 22 0.36 23 0.36 3 -0.99 30 0.4 31 0.4 32 0.5 4 -0.7 5 -0.79 6 -0.85 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 6 donor 3 1 2 11 anion 4 4 5 6 12 cation 14 1 1 0 0 0 0 0 1 2