7774609 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 16 8 8 7 7 7 6 6 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 2 -1 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 23 23 24 24 26 26 27 12 19 25 25 9 13 21 12 20 28 8 11 12 14 29 30 15 16 11 17 18 31 22 32 33 25 34 35 17 36 18 37 38 39 20 23 24 40 41 42 28 43 44 26 45 27 46 27 47 48 1 1 1 2 1 1 1 2 1 3 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 7 8 12 11 10 31 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 -3.6554 -1.3154 -0.0461 5.0877 -3.3801 8.0214 -1.3661 -0.8269 3.6947 0.9549 -0.497 -2.7655 6.0084 -1.3723 3.1831 2.8285 1.8054 1.4508 -5.0542 -4.7099 5.6163 6.3417 -6.3619 -5.7119 -0.8603 -7.3344 -7.0159 7.2806 -1.0598 0.2669 -0.8545 6.9361 5.6283 -1.1099 -2.4661 3.8047 3.1861 1.4185 0.786 5.4961 6.6879 5.1294 5.4479 6.7947 -6.6179 -5.4741 -8.3529 -7.7855 -0.3083 -4.8982 -3.8578 0.2451 1.1084 1.7233 0.0063 -1.3285 0.4054 0.7195 0.8861 0.3453 1.0356 -2.5288 0.9983 -0.0296 1.1564 0.1284 0.5 1.2106 -0.7219 0.3303 0.5049 1.9516 -3.8991 1.2461 1.9609 1.1098 -1.4344 -1.3735 1.8461 1.1903 2.0509 -2.4236 -2.5659 1.3672 -0.4863 1.6223 -0.2129 -0.3711 -0.887 -1.6972 0.1107 -0.6449 -0.0508 2.5135 1.2633 2.5318 -1.425 0.3705 -1.2185 1.0969 0.7125 -2.4755 -0.0651 -0.57 0.9443 0.6439 0.4844 -0.136 0.3043 0.2043 -0.2099 1.9475 -0.3611 1.7964 -0.8224 0.3314 2.0381 -1.0062 -1.3339 0.9948 -0.2521 -0.6582 0.4912 -1.8265 -1.6376 -0.537 0.8551 0.8728 0.1291 1.2651 0.1503 -1.0172 2.8655 -1.2637 2.5856 3.0686 1.8776 1.9261 -1.5973 -0.7861 -2.2309 1.8936 -1.0373 1.0034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0076A19100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.1193 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.8 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14851607695933411248 102385 1 17764297736683599521 10369192 42 18333449829381443077 11796584 16 18272649100082077114 11991303 11 18334855056285852599 12166972 35 12391506507813561978 12236239 1 18261103067521279257 13540713 4 17843397651442252800 13914758 101 14189584013385479729 14840074 17 18040711463465204501 15131766 46 16951134014332017948 15183329 4 18412826876177434796 15276724 80 17458340836674610812 15629462 23 15698011734094442819 15927050 60 18342734122361968543 16090146 7 18269855193026406376 20505436 4 17894912949358226458 21033650 10 17631472110420894248 21781055 127 18200601280983604968 23559900 14 15697701701748097729 23569917 315 18413383233752403831 23569943 247 16342595941800455766 23576562 1 18116156760260879253 249057 3 18412265064928507996 27425 322 17822300119460501598 3411729 13 18269269055124867299 4058900 60 18337955567617488627 4073 2 18200018690265798408 5265222 85 18196941178557495366 5385378 56 18270679741396453531 59682541 35 14924235936479943665 59755656 215 17417809517737571117 59755656 520 18340757204981361103 6898599 12 18193280921512648124 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 20.31 3.3 1.77 9.02 6.96 0.17 -16.52 7.35 -2.24 0.44 3.18 -0.37 -2.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1170.228 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 31 11 33 68 73 13 48 44 66 60 75 69 72 38 59 53 70 54 64 77 79 14 58 30 50 52 76 61 40 57 80 41 36 78 5 8 35 67 23 74 9 62 43 55 47 12 18 65 37 1 56 71 7 46 63 17 28 34 3 20 51 10 32 45 22 42 24 26 4 27 6 39 19 49 16 29 21 15 25 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.37 14 -0.11 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.04 2 -0.9 20 0.23 21 0.37 22 0.2 23 -0.15 24 -0.15 25 0.91 26 -0.15 27 -0.15 28 0.36 3 -0.9 31 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.56 7 -0.09 8 0.14 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 3 2 3 25 anion 5 1 5 12 19 20 rings 6 19 20 23 24 26 27 rings 6 9 10 15 16 17 18 rings 28 0 0 0 1 1 0 0 1 1