988 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 8 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 8 26 9 29 12 15 32 15 12 13 25 8 9 10 11 12 16 17 18 19 20 21 22 23 24 14 27 28 15 30 31 1 1 1 1 2 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 8 1 7 12 16 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 2.507 2.7364 0.3441 -2.9694 -3.3523 -0.9525 1.9176 1.4562 2.3149 3.1479 0.8142 0.2411 -2.2357 -2.8731 -3.0962 1.2427 1.4835 3.151 2.917 3.475 3.9991 1.1807 0.4378 -0.0323 -0.9405 2.6397 -2.11 -2.8719 1.9446 -3.8417 -2.2207 -3.1072 -1.8527 2.0745 -1.8256 1.9593 0.7884 -1.2147 0.5147 -0.9522 0.7334 0.8016 1.5158 -1.3741 -1.5694 -0.4072 0.8083 -1.1061 0.5294 0.0896 0.6163 1.8439 0.168 2.5484 1.3054 1.4715 -0.8265 -1.8273 -2.4231 -1.8853 2.6381 -0.7068 -0.1198 2.7523 0.3119 -1.2996 -1.3099 -0.6349 1.2723 0.5147 0.4051 0.6527 -1.0753 1.299 0.8015 -0.1707 -0.0466 -0.7969 0.0766 1.717 -1.7574 -1.3646 2.3542 1.2138 1.0265 0.8046 1.8091 0.1088 1.4532 -0.6501 -0.721 0.787 -1.2981 -1.21 -1.6304 -0.0742 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003DC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.2652 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.813 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18263080079880790157 12119455 92 15912470446584577248 12162725 195 18261383485956951787 12932764 1 17916870243413998411 13618510 140 18261109724646501037 13693222 7 18411701002039960633 14386348 128 18412552019803200081 15775835 57 18413107273148716785 16945 1 18195522820962609226 17357990 137 18042681887534702692 18186145 218 17775569744848853313 19107657 9 18341905086314579177 20233049 118 18341889714748004704 20511035 2 18340759386518974010 21501502 16 18411138047871063519 21524375 3 18340763835978537583 22094290 62 18268703931232295827 230 275 18407757032103161935 23419403 2 16473412386192991578 23557571 272 16844154843831107819 2748010 2 18272654558072984618 305870 269 18339347617762622810 44154327 71 18334867112554269549 81228 2 16906929424236305550 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 274.37 5.81 2.22 1.24 2.46 0.08 -0.13 -2.34 0.26 -0.03 -0.34 -0.5 -0.31 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 528.778 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 166.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 32 78 55 34 110 137 94 79 127 18 102 43 131 4 70 42 115 76 136 139 29 24 88 37 81 5 126 97 14 93 141 33 63 57 135 104 12 134 10 7 117 51 13 71 39 16 56 38 35 50 121 122 68 100 91 8 47 62 92 138 123 2 87 80 120 77 82 133 85 84 67 129 30 6 66 107 61 41 125 112 113 124 101 17 59 98 53 114 103 49 86 69 3 44 28 106 9 40 90 116 45 54 140 65 46 72 132 99 128 108 11 118 89 60 109 23 19 52 27 36 22 119 48 75 96 15 20 64 130 74 111 21 25 58 26 83 105 73 142 95 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.68 12 0.57 13 0.3 14 0.06 15 0.66 2 -0.68 25 0.37 26 0.4 29 0.4 3 -0.57 32 0.5 4 -0.65 5 -0.57 6 -0.73 8 0.34 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 4 5 15 anion 3 7 10 11 hydrophobe 15 1 0 1 0 0 0 0 1 2