5021903 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 17 16 8 8 8 8 7 7 7 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 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 20 20 22 22 23 23 24 18 19 10 13 12 20 24 21 8 12 29 19 32 19 21 35 11 12 25 26 27 28 14 15 16 30 17 31 18 33 18 34 21 22 23 36 24 37 38 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 10 3 11 12 25 3 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 -7.7498 2.3723 -3.2318 -0.7647 6.2295 3.1008 0.03 1.3101 3.6524 -2.2894 -2.2466 -0.944 -4.2871 -4.0459 -5.5855 -5.1194 -6.6588 -6.4258 2.4109 5.3955 3.9607 6.0175 7.3964 7.4729 -2.5619 -3.2486 -1.9006 -1.5822 -0.1457 -3.0344 -5.7706 1.3925 -4.9229 -7.6714 4.4479 5.5699 8.2302 8.2926 -2.1503 2.9553 0.7806 -0.1466 0.1254 -1.3278 1.1239 0.6358 0.7572 1.3338 2.8436 0.6732 0.0949 -1.023 0.5275 -1.719 -0.1685 -1.2917 1.3857 -0.842 -0.5314 -1.9607 -1.6786 -0.3975 1.1235 3.271 3.1096 3.3241 1.7726 -1.3727 1.4025 -0.3153 -2.5938 0.1763 1.3307 -2.874 -2.3275 0.2509 -1.2316 -1.2564 1.1074 1.361 -0.3252 0.3704 -0.4096 -0.2904 -0.4935 0.202 0.3725 0.4634 0.5623 -0.2269 0.8038 -0.783 0.2478 -0.5456 -0.6523 0.0713 -0.0065 0.4838 0.3352 -0.1598 -0.8419 0.2581 1.3778 -0.3515 -1.1697 -0.4124 1.4204 0.0523 -1.3976 0.4411 -0.7657 0.8482 0.5608 -0.433 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004CA0CF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.0495 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.327 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15841547492231735048 10299344 5 18342177764924019434 106641 1 17989201565214476866 10670039 82 14996273700542414943 11211813 128 18410010997925770434 11315181 36 18060703888405265809 11524674 6 16200429174112086375 12166972 35 18412266138464733984 12236239 1 18341897397985411689 12516196 113 18335422340488645896 12596602 18 17989488485909123408 12760667 363 18408887334947569073 13177829 20 17632573860279804600 13533116 47 18336830883260743600 13540713 4 13972587641370939536 13668630 136 18113336427268142451 14068700 675 18412545405511684712 14251764 18 18413392055144776438 14347332 77 18408324358707886133 14556957 393 17023479555097409581 15183329 4 17385436618266030539 15188451 53 18201717353440582828 15198563 99 16298660582235303958 15690457 1 18343016700954642406 15716309 27 18201719539916592102 15728490 51 18343580764121913678 1768 124 18272933787404759790 17857418 61 18410859853884986864 18681886 176 18411131454789919792 20028762 73 18342458136395283430 21033648 29 10519398794792445222 22224240 67 13470683741696430252 23198884 109 11169916086725262193 23389318 12 18261114106272545220 23522609 53 18124067643423217768 23559900 14 17968946421082835209 23622692 118 18409730655475533253 3004659 81 18260542355509127721 3014063 24 18410573972704678702 397830 11 17274525620771526578 4325135 7 18412826867408035047 543368 44 9439400220805784753 559249 180 18342457041800335295 5718773 13 18412543214819445967 59682541 35 16988555831952833698 5969126 39 17822287950963733940 67856867 119 18340772636224336177 96874 4 18412820300514069343 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.21 23.45 2.6 1.02 6.39 1.26 -0.06 -17.99 -2.27 0.11 -0.65 -0.83 0.12 -2.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 951.962 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 182 105 180 136 106 100 7 28 56 128 120 191 121 14 184 124 82 117 142 65 78 173 31 36 177 161 140 99 149 42 43 158 66 183 13 135 8 171 86 104 41 90 70 22 197 137 127 160 32 165 63 71 52 154 198 93 151 172 76 123 55 186 5 57 195 72 188 115 175 33 35 192 89 163 133 50 29 85 59 95 156 126 49 162 108 157 113 53 107 145 170 146 9 189 167 190 47 174 98 94 185 187 176 114 68 21 179 116 74 12 143 73 34 87 131 38 130 40 166 26 181 138 129 178 112 81 141 168 91 169 196 10 37 79 110 84 16 148 144 96 118 139 193 60 101 3 103 134 194 77 109 122 97 164 69 159 48 153 119 132 61 45 54 125 46 44 102 17 155 27 30 25 23 24 150 147 6 67 75 111 2 92 58 88 18 152 83 20 62 4 80 39 51 15 64 19 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 0.34 12 0.57 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 0.5 2 -0.38 20 0.05 21 0.71 22 -0.15 23 -0.15 24 -0.01 29 0.37 3 -0.36 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.28 6 -0.57 7 -0.43 8 -0.43 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 5 5 20 22 23 24 rings 6 13 14 15 16 17 18 rings 24 1 0 1 0 0 0 0 1 10