54439048 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 16 16 8 8 8 8 7 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 2 2 3 3 4 5 5 6 7 7 8 8 9 10 10 10 11 11 11 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 23 8 12 10 12 11 13 14 24 37 24 9 12 9 15 16 14 25 26 14 27 28 17 18 19 29 20 30 22 31 23 32 20 33 34 22 23 24 35 36 1 1 1 1 1 1 2 1 1 2 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 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 3.3273 4.5508 0.4696 3.147 -5.1033 -5.2441 2.0959 1.7177 1.2202 3.6929 1.3029 3.2266 -0.7739 2.7667 0.9504 -0.0919 -1.3851 -1.4237 -0.3449 -0.8613 -3.2964 -2.6463 -2.685 -4.6121 4.4366 3.1509 1.1375 1.1131 1.3469 -0.505 -0.8822 -0.9931 -0.9559 -1.8714 -3.1049 -3.158 -5.9906 -2.0278 0.3863 2.292 2.6863 0.4456 -0.6173 -0.6036 -2.4899 -1.6068 1.9289 2.5086 -0.7287 1.7555 2.4048 -3.5568 -1.8008 0.9566 2.01 -3.7264 -2.8609 0.6667 0.4121 1.4655 0.1001 2.7132 1.7871 3.5155 1.7696 -4.2363 -1.1307 0.7538 2.6482 -4.5456 -3.007 -0.2086 1.6933 0.0586 0.7866 -0.5813 0.8016 1.2054 -1.392 0.6123 -0.9762 0.376 -0.5871 -1.0316 -0.3172 -0.3212 0.5635 0.07 0.8705 -1.0707 1.5298 -0.6442 0.3752 -0.5829 0.0808 1.2884 -0.8855 -0.1702 -1.2049 -1.971 -0.7161 -1.1025 1.6187 -1.8192 2.4714 -1.4102 0.7451 -0.9555 2.0536 -1.8367 -1.5512 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033EAC8800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.0565 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.808 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17548427350405753076 1100329 8 18411417345620764266 11014199 57 17475518278774884615 12156800 1 17624381544648291130 12553582 1 17257946887984432166 12592029 89 18409729594882121409 128993 33 10444776043445891171 13140716 1 18268706289754631008 1361 2 18263078989091160397 14117953 113 17765430950892795495 14178342 30 17839744759839212416 14787075 74 18343302595684510663 17138139 8 17700111482090478815 17492 54 18409455781921013638 19591789 44 18410857697806162047 19930381 70 18264206920168809089 20715895 44 17325195240012280029 20905425 154 17766848599264585830 21421861 104 18052842255254173665 22393880 68 18268434542283117532 23559900 14 18047180856754609905 238 59 18335708208567722800 3052486 1 18047193235272558068 3298306 158 18408878560071082789 338550 245 18118970431927396677 392239 28 18339935891117476131 463206 1 18342173422981011157 484989 97 18264783214517670874 6287921 2 17344642421978047335 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.15 8.3 4.45 1.24 6.34 2.46 0.11 -2.37 -1.13 -2.88 0.59 0.27 -0.16 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 996.656 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.1 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 62 112 26 46 107 31 120 82 60 19 73 20 68 116 40 44 115 37 110 102 113 80 97 32 42 101 7 109 63 27 54 111 93 10 79 94 13 103 78 96 105 11 106 23 33 25 81 2 18 49 90 85 48 66 45 108 95 119 88 53 47 74 56 104 64 67 122 118 24 34 4 72 9 21 89 35 86 75 58 17 41 28 22 8 5 59 6 30 57 98 87 38 83 70 3 52 91 61 16 36 43 71 14 15 76 92 69 55 114 117 99 121 51 65 77 29 50 39 100 84 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 0.29 11 0.34 12 0.43 13 0.08 14 0.45 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.29 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.63 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.57 8 0.04 9 0.23 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 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 24 anion 5 1 7 8 9 12 rings 6 13 17 18 21 22 23 rings 6 8 9 15 16 19 20 rings 24 0 0 0 0 0 0 0 1 3