68830783 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 50 51 52 53 54 17 9 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 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 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 17 18 18 19 19 20 21 22 22 23 23 24 24 25 26 26 26 27 27 28 28 29 29 30 31 32 34 16 21 11 12 33 10 20 41 20 34 24 28 31 34 33 53 54 14 15 13 36 37 16 17 18 19 16 38 17 39 40 21 42 22 43 23 25 25 44 31 32 26 27 45 33 46 47 29 48 30 35 30 49 50 51 35 52 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 50 51 52 53 54 3.8785 7.8581 4.3599 -3.976 -0.9225 -0.7997 -5.1114 -2.619 -5.2893 0.4168 4.5862 3.0662 5.97 1.3816 0.7769 2.7063 2.1015 6.2731 6.9615 -1.5062 7.5675 8.2559 -2.7577 -5.8162 8.5591 -6.0743 -6.2983 -4.8802 -6.04 -5.3181 -3.2696 -3.5042 -4.9972 -1.4067 -4.1324 4.4428 3.8691 1.1073 0.0356 2.3671 -1.5778 5.5088 6.7407 9.0281 9.5668 -6.1408 -7.0425 -6.8589 -6.4003 -5.112 -4.2463 -0.8616 -6.1394 -4.6542 2.2567 -0.8514 0.0129 -4.284 1.7645 4.1198 -1.1201 5.4483 -5.1161 1.3257 -1.3542 0.4582 -1.5163 1.9289 0.289 1.4951 -0.145 -1.0991 -2.0855 3.015 -1.2512 -2.2379 3.0456 -2.2386 -1.8205 -3.1713 -2.5538 -0.2789 -1.6639 -0.5024 4.3028 1.8767 -4.2278 5.2859 0.8928 -1.9603 -1.7124 2.7288 -0.1874 -0.9469 1.0979 -0.6556 -2.4135 -2.6808 -1.9388 -2.5964 -3.6708 -3.4633 -1.8753 0.1976 4.4421 6.1894 -5.0497 -5.8731 -0.8943 -2.8378 1.0524 0.3847 0.8165 0.8526 0.0285 -0.003 2.0774 0.8698 0.7315 0.9773 0.2004 0.0627 1.7308 0.1166 1.7844 -1.0957 0.9997 0.5352 -1.5927 0.5026 -0.0452 -0.2542 -0.7935 0.8816 -1.5146 -1.0042 -2.5512 -2.2996 -0.2941 -0.3825 1.0638 0.5605 -0.6663 1.6342 -0.0201 -0.6213 2.3673 2.4679 1.2164 -1.728 2.012 1.1248 -1.1806 1.8142 0.7524 -1.7017 -3.5535 -3.1028 -0.7485 0.8047 2.628 2.3071 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A463F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.2199 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.96 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11227688 84 18189347912448498825 11374522 301 17683254916739165979 117089 54 18339361963307098551 11756154 5 18338786896775928307 12124843 1 18115851058106751615 12342043 65 17702929418280668496 131258 43 18337676420566475652 1361 87 18261942060014048735 13782708 43 17988637472462359144 14856354 85 18268711602323890516 15392192 29 18411142424927612641 15467298 65 18045209454119384530 19246450 95 10735883837538616902 20505436 4 17682682813999823505 21196832 93 18336266829532167946 22033318 11 12391509789817694954 25025965 108 17772723062227703559 397638 26 8862947182253406710 42767 24 18131064926815963198 437795 139 18334866008641608390 437795 150 18333172769025015723 437795 160 18266727014818014858 44880168 125 17703498991416519071 49967989 163 18334851706295062395 613672 6 18049972732333201809 9980921 52 17337859874930708471 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 678.24 24.01 7.18 1.92 37.24 4.26 -0.85 -32.13 -10.44 -14.35 2.65 -0.23 -1.51 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1467.384 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 99 26 94 42 96 77 88 97 36 92 72 84 71 16 87 35 25 15 52 47 73 62 91 80 22 67 75 57 27 48 21 68 17 76 28 19 83 51 82 70 13 69 38 14 12 55 49 5 81 56 78 4 37 60 89 39 79 74 59 66 100 43 6 9 11 95 23 46 53 61 8 45 50 54 3 34 24 93 20 86 29 65 64 30 58 10 41 18 2 90 40 85 31 32 63 7 44 33 98 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.18 10 0.1 11 0.42 12 0.08 13 -0.14 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.41 21 0.19 22 -0.15 23 0.07 24 0.17 25 -0.15 26 0.2 27 -0.15 28 0.38 29 -0.15 3 -0.36 30 -0.15 31 0.16 32 -0.07 33 0.57 34 0.47 35 -0.07 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.37 54 0.37 6 -0.62 7 -0.62 8 -0.62 9 -0.8 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 11 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 1 9 donor 3 5 6 20 cation 3 6 8 34 cation 6 10 12 14 15 16 17 rings 6 13 18 19 21 22 25 rings 6 6 8 20 23 31 34 rings 6 7 24 27 28 29 30 rings 35 0 0 0 0 0 0 0 1 15