46193103 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 17 19 19 20 20 21 22 23 23 24 24 25 25 26 18 6 8 31 12 18 38 21 25 6 7 27 28 29 30 9 10 11 32 33 13 34 14 35 15 16 13 14 36 37 19 39 20 40 18 21 41 42 22 43 22 44 23 45 24 46 26 47 26 48 49 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -4.0261 4.6259 -3.1052 -7.2928 2.3984 3.2099 0.9524 5.379 0.0711 0.4812 6.8438 -1.7524 -1.2813 -0.8712 7.3297 7.715 -5.4681 -4.1355 8.6869 9.0721 -6.6028 9.558 -6.8798 -7.9327 -8.3092 -8.666 2.5111 2.8045 2.8113 3.0827 4.9887 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Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16989123162914970932 10162869 55 17675928708023404932 10369192 42 10015588285862640601 10533779 47 16271942484314560262 106641 1 17988922288834007088 10670039 82 11891324349017638415 10883706 142 13326854435307616085 11135609 99 18337393850367303223 11181472 205 8141821490344397572 11386260 185 15792022215936235452 11409948 35 10231492809469281120 11456790 92 15841551873151534378 11638347 137 17704073980458468398 12013929 94 18411141350858961970 12539745 222 18060140899491794673 12592606 108 18333731320888974326 12838862 33 14490472015490452776 13540713 4 17201093477911282877 13668630 136 18040716965302206787 14150022 121 16271935869943501657 14150023 24 10735878365619030580 14202775 3 18341335475769735054 14251764 18 18202284714436407788 14251764 46 17894630348777953531 14251920 17 18334297605341055484 14344974 52 11097864008068790635 14428016 86 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194 18335422374114869207 57303763 39 17987798656923410086 5758199 1 13686300175242723309 5937810 71 11675143858039360631 59682541 35 18131630097557113282 636775 8 18334583429916635950 6691757 9 15697991943238499501 67123 10 18409448094525665544 9953998 17 15267058164667323813 9962374 69 18341325690962874324 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.26 35.86 1.88 1.02 20.68 0.09 0.02 -23.59 3.42 -0.87 0.14 -0.65 -0.12 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1092.009 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.6 Conformer RMSD 7 2010.07.01 1 Diverse Conformer ID List 6 2012.02.08 1 165 178 170 172 64 108 92 21 88 130 115 146 68 163 109 139 111 19 141 117 84 99 124 161 105 91 144 106 133 160 136 69 177 77 61 2 173 86 135 85 155 100 79 168 33 43 119 101 90 171 41 70 32 93 7 162 40 67 164 151 158 39 81 94 167 150 107 143 80 113 38 51 122 116 95 129 123 72 102 66 149 140 175 36 176 35 110 147 54 45 71 12 153 29 48 26 148 112 118 62 138 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