56258991 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 49 8 8 8 7 7 7 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 1 1 2 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 18 21 19 21 14 9 14 34 6 7 16 22 8 22 10 13 29 15 17 12 14 30 31 16 32 33 35 36 37 18 40 38 39 20 41 19 20 42 43 44 23 24 25 26 45 27 46 28 47 28 48 49 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 4 10 13 29 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 39 40 41 42 43 44 45 46 47 48 49 -2.8311 -4.0059 4.1989 2.247 2.2901 1.0221 2.5151 1.3234 1.4735 -0.0036 4.1056 4.5363 1.7712 3.5554 -0.6734 3.3992 -0.689 -2.0191 -2.69 -2.0521 -4.0884 0.4539 -0.9448 -1.8491 -1.4023 -3.2108 -2.764 -3.6683 1.8137 4.9779 3.391 5.3076 5.001 1.8145 2.8311 1.1834 1.5477 2.9253 3.7647 -0.162 -0.169 -2.5838 -4.8231 -4.4332 -1.5253 -0.7188 -3.916 -3.1204 -4.7286 2.4902 1.6312 2.234 1.5613 -1.9625 -1.5284 -3.158 -3.553 2.7556 2.4427 0.0335 -0.8036 3.8213 1.401 2.6532 -1.153 1.9414 2.3521 1.8615 1.6449 2.0319 -2.5583 -2.6252 -1.8266 -3.4883 -1.8913 -3.5531 -2.7546 3.1596 0.2114 -0.5302 -0.2611 -1.7273 0.8205 4.0989 4.7281 3.4706 -0.2567 -1.772 3.0381 1.7714 1.2556 2.8405 1.1773 -1.1479 -4.1183 -1.2735 -4.2245 -2.8052 1.954 0.0332 0.324 -0.7403 0.8755 0.8506 0.3131 -0.1178 -0.4888 -0.3838 -0.6778 0.5284 -1.5418 -0.3085 0.8239 1.4985 -1.5044 0.8707 -0.2262 -1.4303 1.416 0.2184 -0.0859 0.6144 -1.0813 0.3192 -1.3767 -0.6764 0.4739 -1.3189 -1.2874 1.0884 0.1628 -1.2844 -1.5255 -1.3618 -2.5556 1.9125 2.3251 1.6995 -2.4438 -2.2911 1.5038 2.0094 1.3998 -1.6454 0.8669 -2.1525 -0.9059 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035A71AF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.6519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17759515969267503285 10708813 3 18336552693443007740 10871710 139 18337681930608076054 1100329 8 18411421717222660565 11513181 2 18200043974596306694 12156800 1 16743185548448725526 12422481 6 18119560758730240289 12788726 201 17909287006243496381 13122387 1 17976537217622079486 13140716 1 18408876322709489960 13583140 156 16953093098448398267 1361 2 17616510888635806709 14117953 113 17833258723551157909 14464042 87 18339921640394791183 14931854 50 17544759392041355247 15297060 5 17845374353815318011 17093844 170 17688579881268939756 19734167 9 17984108553823457282 19930381 70 17761213211324759585 20737093 15 17835199453050872357 20764821 26 18408885152935306316 20765182 20 17903674841212893913 21623110 236 18338797789445603985 22113638 7 18336825295033115684 238 59 16823305530693543007 244849 19 17203602714718522258 24941158 1 16630529540502365214 3014063 31 18193549193242984542 3027735 51 18265895946244090455 3052486 1 18336561464388523990 338550 245 18262523718080165989 45266715 3 16831469950386213599 463206 1 18334294240756850348 469060 322 17240761830348102894 6287921 2 17623856725614742627 653340 110 18269546316348485040 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.71 7.65 6.16 1.44 3.45 1.14 -0.04 0.65 -0.6 -2.18 0.58 -0.47 -0.66 -2.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1152.093 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.9 Conformer RMSD 7 2012.01.18 1.4 Diverse Conformer ID List 6 2012.02.08 1 13 20 5 56 50 31 62 57 66 76 37 15 71 63 10 86 25 60 73 41 51 9 19 16 70 44 74 34 11 78 14 23 53 28 79 32 3 27 48 33 77 85 24 80 45 12 82 69 38 21 8 49 64 59 54 40 30 46 29 87 26 72 35 65 84 6 68 4 22 55 47 75 42 67 2 39 81 52 43 18 83 7 17 61 36 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.36 10 -0.14 11 0.06 14 0.57 15 -0.15 16 0.26 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.56 22 0.46 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 34 0.37 4 -0.73 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.58 6 -0.71 7 -0.42 8 -0.23 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 8 22 cation 5 1 2 18 19 21 rings 5 5 6 7 8 22 rings 6 10 15 17 18 19 20 rings 6 23 24 25 26 27 28 rings 28 1 0 1 0 0 0 0 1 2