60430807 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 11 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 15 5 7 8 9 15 32 6 25 26 10 27 28 14 29 30 9 12 16 17 12 13 18 31 15 19 33 34 35 21 36 22 37 20 38 23 39 23 40 24 41 24 42 43 44 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 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 -0.6063 -1.9274 1.1823 -1.0824 1.6958 2.2911 2.1379 -0.1406 -1.0197 2.8013 -2.6079 -1.7304 -2.6888 2.1117 -1.8773 4.1222 1.9516 -3.3708 -3.5221 -4.2027 4.5937 2.4227 -4.2778 3.7439 0.9099 2.4547 1.5629 3.1139 3.1418 1.8706 -1.6792 -0.5163 2.8183 2.3839 1.1141 4.7931 0.9198 -3.327 -3.5954 -4.7934 5.6221 1.7608 -4.9267 4.1106 3.7326 -1.1139 2.4663 0.7026 1.1691 0.3716 3.5704 2.6434 1.4746 -0.9848 0.0248 1.1977 -0.7812 4.2652 -0.4289 -1.1332 -2.0904 -0.3067 -1.9035 -1.4278 -2.3873 -3.3444 -2.2232 -3.4929 0.5848 1.3307 0.2438 0.9375 3.1981 4.2954 1.8095 0.9817 5.1008 3.5781 4.6587 -0.2789 -1.9867 0.2996 -2.5364 -1.6815 -2.5028 -4.2051 -3.0942 -4.4692 -0.7269 -2.6325 0.0605 -1.4944 0.4806 -0.6773 0.111 -0.3641 -0.3623 -0.2567 0.7285 0.737 -0.4195 1.4566 -1.6159 0.1658 -0.2907 1.853 -0.4416 1.8298 0.5544 0.0979 0.6863 0.5204 0.9682 1.2568 -1.4852 -1.1342 -0.1193 -0.6659 1.6312 -2.2907 1.468 2.2642 1.6781 0.1985 -0.6157 2.7545 -1.3215 2.7054 0.8839 0.0722 0.6745 0.8233 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039A19D700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.8644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17329999508334609005 11578080 2 17558797716319427057 12107183 9 18268447767288937745 12553582 1 18412548686924454838 12633257 1 18197799729482226155 13140716 1 18196651792272059416 13533116 47 18266470987074243571 13583140 156 17769099283056446817 138480 1 18410013268828976154 14844126 61 17977648828331497426 14863182 85 17901396910781561052 15422964 175 18261674878034423317 15475509 35 17537760876831643091 17138139 8 16476262840229029879 17974551 9 18266203710958642761 17980427 23 17845380947381225865 19930381 70 18335988678548973355 20739085 24 18119811562702755424 21796203 349 18122097323281423114 23559900 14 18186801422075309693 23598288 3 18195815059401488764 23728640 28 17545311978423228962 3421961 26 18336834194379179697 445580 42 17685486559959996754 5265222 85 15743903876570479278 5309563 4 18409448072392108850 59755656 520 17620193578242469736 6287921 2 18129660927903097002 7097593 13 18270697423386388481 9709674 26 17692526720280802646 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.21 8.14 5.22 1.56 0.18 3.99 0.33 -8.62 -2.89 -5.41 -1.17 1.63 -0.08 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1016.074 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 27 21 57 99 22 84 55 76 96 97 64 72 81 79 44 70 106 3 62 63 107 69 71 54 50 31 26 85 1 98 66 46 13 94 38 45 30 19 101 89 32 42 102 86 60 80 93 100 95 16 49 74 18 83 12 9 51 39 77 104 11 103 17 14 25 73 65 61 34 75 92 40 41 43 78 87 82 47 15 91 56 24 105 28 67 68 5 20 88 29 59 37 7 53 35 6 4 52 23 58 10 36 90 8 48 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 -0.14 11 0.03 12 -0.18 13 0.09 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.66 31 0.15 32 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.54 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.3 6 0.14 7 0.3 8 0.62 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 4 donor 6 10 16 17 21 22 24 rings 6 11 13 18 19 20 23 rings 6 4 9 11 12 13 15 rings 24 0 0 0 0 0 0 0 1 2