11291199 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 17 16 8 7 7 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 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 19 11 16 20 9 10 13 20 21 43 7 9 11 24 8 12 25 10 26 27 28 29 30 31 32 33 14 15 34 35 36 17 37 18 38 20 39 40 19 41 19 42 22 23 44 45 46 47 48 49 50 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 6 7 11 9 24 2 1 7 6 12 8 25 2 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 -2.5447 0.4389 -2.4565 4.2892 -2.8807 1.8054 1.8815 3.2547 3.0249 4.3977 0.5175 0.7658 5.4268 0.2511 0.2634 -1.1441 -0.7738 -0.7615 -1.2801 -2.2244 -3.9414 -4.9405 -3.3692 1.8574 1.7936 3.3511 3.3463 2.9796 3.0251 5.3432 4.3984 0.4795 -0.3534 5.3774 6.3685 5.4693 0.6382 0.6521 -1.0693 -1.3871 -1.1683 -1.1434 -2.5669 -4.4639 -5.7686 -4.4659 -5.3598 -2.6926 -4.1653 -2.7982 -4.5061 2.9694 2.2315 0.8618 2.1245 0.6782 -0.6767 -1.332 1.5547 -0.3743 1.4423 -1.6432 1.7404 -2.4996 -1.6665 3.5942 -3.3861 -2.5529 -3.4128 2.5876 1.1438 1.3883 -0.2666 0.5047 -0.4548 -2.2358 -1.6567 1.8561 2.4716 -0.8796 -0.1605 1.6881 0.8299 2.6411 1.2396 2.0482 -2.489 -1.0363 3.8033 4.532 -4.0501 -2.5664 2.4328 1.2564 0.6737 1.2926 2.3982 -0.4474 -1.0171 -0.4213 -0.8793 -0.8351 -1.696 -0.129 0.5866 -0.198 0.5512 0.3186 0.1536 0.6539 0.1297 0.19 0.1445 1.1597 -1.1081 -0.2234 0.8286 -1.4392 -0.4709 -0.5419 0.5379 1.6612 0.6052 -1.2809 1.6254 0.9332 -0.727 1.2096 -0.4439 0.4221 1.7309 1.1968 -0.1085 -0.4774 -0.1064 1.1957 2.1749 -1.8996 0.8474 -0.7323 1.5934 -2.4568 1.5023 -0.4198 1.6114 2.6442 1.5947 -0.2357 0.5641 1.5274 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AC4A3F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.4857 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18272374187092974841 1100329 8 18121780788576013935 11014199 57 17834398204139633570 11488393 25 17481153297437084030 12156800 1 17979951446081574365 12788726 201 18118103982922130466 13140716 1 17977105982935203152 13402501 40 18261682467579265433 138480 1 16898485711641470967 14223421 5 17760650265587417997 14363568 33 17693396451042249803 14765038 42 18271541848016463977 14866123 147 18337095775627291554 17138139 8 17697270240981123053 19591789 44 18265613170082102166 1979834 28 18122935078390932425 20261772 1 18410296916853592320 21041028 32 17761495089907200198 21197605 99 18266475359387783451 21202864 24 18411984688866981792 21344244 78 17334198521565984467 22113638 7 18336551620133960301 23559900 14 17543341666350194096 238 59 17832116365656613197 5486654 2 18410863161332383188 6438718 38 18131064995582555270 7471813 234 17550378978975918382 81228 2 18049980466962718056 9709674 26 17472131783267042949 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 463.22 8.11 5.7 1.25 4.99 2.53 0.1 -4.1 -2.6 -5.43 1.38 -1 0.14 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 918.656 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 279.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 77 53 17 39 82 108 60 66 116 27 90 64 34 99 14 19 86 125 95 103 115 13 91 9 12 55 23 61 74 56 78 54 40 4 114 30 119 72 79 7 46 62 43 106 113 37 8 28 26 87 33 52 69 76 71 123 80 47 70 5 92 83 6 73 97 75 112 93 111 89 88 63 57 59 84 50 110 2 31 68 126 49 107 96 38 44 10 81 58 22 45 94 36 29 41 100 11 98 104 118 32 67 20 102 48 3 124 42 85 122 65 18 121 15 109 120 21 51 16 35 117 24 105 101 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.18 10 0.27 11 0.23 12 -0.14 13 0.27 14 -0.15 15 -0.15 16 0.29 17 -0.15 18 -0.15 19 0.18 2 -0.46 20 0.57 21 0.3 3 -0.57 37 0.15 38 0.15 4 -0.81 41 0.15 42 0.15 43 0.37 5 -0.73 7 0.14 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 cation 1 5 donor 3 21 22 23 hydrophobe 6 12 14 15 17 18 19 rings 6 4 6 7 8 9 10 rings 23 2 2 0 0 0 0 0 1 2