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1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 9 11 12 16 43 1 1 10 13 14 21 44 1 1 15 2 23 17 53 2 1 18 11 56 19 13 57 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 6.7564 2.8326 -0.7648 -3.9738 1.6435 -6.0808 0.4647 -5.4203 -1.6568 2.7804 -1.1837 -2.9965 1.5545 3.9517 2.4329 -0.6261 1.6078 -0.16 1.0009 -4.159 2.359 4.7002 3.6763 -6.6351 -5.6151 -6.9585 5.7718 4.3236 4.8639 3.6343 -5.8631 6.4667 5.0185 6.0097 4.7799 -6.4528 -7.7643 6.09 5.9677 -6.7531 -8.0645 -7.5589 -1.7839 3.1199 -0.8025 -2.0293 -3.1815 -2.943 0.7749 1.8072 3.6458 4.6671 1.8317 2.2126 1.2399 -0.4053 1.5954 0.4704 -6.499 -7.4694 -6.4572 -4.7623 6.0739 3.4977 4.9216 2.7144 -6.7519 -5.0196 7.3004 4.7267 6.9336 4.7471 -5.8255 -8.1795 6.8594 -6.3598 -8.6948 -6.244 -7.7934 -6.1081 1.1358 2.704 -0.2474 0.5976 3.8516 1.968 0.7311 0.8843 -1.1519 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1.2165 -0.2691 -0.1913 1.7006 -1.1063 -0.8774 1.3402 -1.5801 1.3401 0.2959 -0.444 2.4683 1.2035 1.5807 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2778100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.1887 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18411139126177075069 10169797 241 18268167468727713991 10319688 140 18411414034142898326 11135926 11 18194949966714409589 11411753 3 18041265609453185285 11621639 148 18339912763699808202 11621639 336 17621875822316841806 117089 54 18409451362959673227 13008946 119 17839736308008777752 1361 4 18337111289149021027 13782708 43 17895191061043364311 14118638 360 18342459292131804629 15324884 4 17548089440118332032 15347591 1 18410855448135349089 15400415 2 18049995895119255108 15927050 60 18125717035734548406 16990366 60 18189325789304643762 21130935 74 18337114557750911219 24771750 20 18261395615936483716 4516262 110 18266163114453468261 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 817.76 23.79 8.85 1.3 36.8 2.57 0.03 14.51 6.43 -21.38 1.97 0.96 0.01 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1727.123 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 454.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 147 47 84 55 117 67 26 62 124 80 65 4 43 97 51 119 16 141 153 29 159 57 21 106 35 143 94 157 77 156 87 28 68 93 53 130 115 59 5 36 71 134 6 13 88 154 92 38 75 137 10 112 149 113 123 127 44 9 19 126 111 107 14 96 83 125 89 49 138 69 145 86 40 20 150 142 82 33 99 25 73 160 74 72 114 158 64 11 63 61 50 131 12 60 146 54 108 76 91 23 90 30 121 135 98 24 104 66 152 109 37 101 41 139 120 132 116 15 118 140 46 34 45 81 70 18 155 144 105 129 78 39 79 2 136 102 103 52 151 56 22 31 85 100 148 17 133 122 128 95 42 3 27 110 58 8 7 32 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 60 1 -0.19 10 0.06 11 0.14 12 0.06 13 0.14 14 0.14 15 0.42 16 0.57 17 0.3 18 -0.29 19 -0.29 2 -0.43 20 0.57 21 0.66 22 -0.14 23 -0.14 24 0.44 25 0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.57 56 0.15 57 0.15 58 0.37 6 -0.68 63 0.15 64 0.15 65 0.15 66 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 -0.66 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 22 27 28 32 33 38 rings 6 23 29 30 34 35 39 rings 6 26 36 37 40 41 42 rings 42 3 3 0 1 1 0 0 1 6