53092279 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 16 8 8 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 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 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 13 13 14 15 15 16 18 18 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 29 30 30 31 17 26 10 11 22 24 19 20 17 19 23 9 20 37 12 17 10 14 15 12 32 33 18 14 16 21 34 16 35 36 19 38 22 39 40 41 42 43 26 44 25 27 28 29 45 30 46 31 47 48 49 50 31 51 52 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 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 49 50 51 52 -2.9112 1.5592 0.1408 -3.4611 3.0799 -3.0621 2.0187 -0.8323 3.0742 2.8351 1.0762 -0.4115 5.4419 4.3776 3.8993 5.2027 -2.1098 -1.2317 -2.7037 2.0787 6.8361 0.7104 -4.358 -1.2301 -1.8545 -4.4661 -1.9982 -3.2467 -1.0485 -3.3906 -4.0148 1.3478 1.5359 4.6354 3.7298 6.0224 1.0957 -0.8654 7.5225 6.8792 7.1961 0.8202 0.1278 -5.1803 -5.3936 -1.554 -3.7489 -1.6822 -0.4112 -0.4192 -3.9892 -5.0989 -0.1624 -1.577 2.983 -4.2659 2.8741 -2.3228 0.9728 -1.5408 0.0913 -1.1707 -2.7319 -2.6291 -0.3851 0.4841 -2.0401 -1.6473 -1.4461 -3.5508 -3.4318 2.2654 0.0338 2.9022 -1.9804 2.9275 2.3909 -0.8661 3.4164 2.3432 1.863 3.3687 2.832 -3.6128 -2.8437 1.4459 -3.0228 -2.3335 0.6219 -4.394 -0.8196 0.4978 0.751 3.9076 2.2727 -2.594 -0.4345 3.8671 1.9276 1.4817 1.0381 2.6546 3.754 2.7948 1.8166 -0.8036 -0.3547 -0.8082 1.1911 0.424 0.2907 0.768 0.0467 -0.4971 -0.1444 0.0302 0.1108 0.3507 -0.7369 -0.4329 0.9236 -0.5083 -0.3227 0.8258 0.4348 0.9354 0.7418 -0.4391 -1.5651 1.4741 0.6176 -1.6344 -2.7056 0.5485 -0.5775 -0.7385 0.8473 0.7708 -1.1684 -0.6282 0.0426 -1.0827 0.4478 1.4261 -0.3097 1.3566 1.6211 0.403 1.8217 1.5001 -2.504 -3.5134 -2.3693 -3.1256 1.3687 -0.6312 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032A1FB700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.6639 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18270126712797094838 108634 29 18197784293496312974 11014199 57 18122913297852501938 11135609 187 18048587132823861821 12156800 1 17975090419344499491 12422481 6 18190489150274561809 13402501 40 18337394829419367065 16993438 75 18336266738941806739 20764821 26 18338237055057081697 22113638 7 16899890384958972365 25019877 29 17632312172524337127 25265897 201 17270925824177003567 3052486 1 18187651263080313058 35225 105 17825077399326003301 437795 51 18191013505815599205 4409770 3 18336823091957472934 469060 322 16733274464820781975 5080951 261 18042382700165857736 508706 21 18409162195120827327 7237137 82 18262252062105329196 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.39 10.84 5.89 1.52 14.98 1.06 0.51 0.94 -1.45 -6.5 0.7 -1.35 -0.79 1.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1298.81 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.8 Conformer RMSD 7 2011.04.04 1.4 Diverse Conformer ID List 6 2012.02.08 1 60 17 87 65 69 14 53 78 68 85 23 8 32 3 57 39 79 71 42 59 75 61 102 73 72 63 50 19 62 13 97 91 6 96 41 80 101 33 26 11 92 51 100 105 46 81 31 44 37 90 98 18 86 28 36 104 74 64 77 20 88 94 103 9 16 25 2 27 24 30 10 93 55 70 84 76 38 56 67 49 12 52 82 89 95 48 29 5 35 83 45 21 43 22 4 66 54 47 99 106 34 40 7 58 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.24 10 0.08 11 0.42 12 0.03 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 0.65 18 -0.14 19 0.62 2 -0.36 20 0.57 21 0.14 22 0.34 23 -0.04 24 0.08 25 -0.14 26 -0.05 27 -0.15 28 -0.15 29 0.14 3 -0.36 30 -0.15 31 -0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 6 -0.23 7 -0.55 8 -0.62 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 6 17 23 26 rings 6 24 25 27 28 30 31 rings 6 6 8 12 17 18 19 rings 6 9 10 13 14 15 16 rings 31 0 0 0 0 0 0 0 1 3