51468191 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 10 16 6 10 24 9 16 30 11 21 11 12 23 8 9 14 10 13 15 17 25 26 27 16 28 18 29 19 31 20 32 19 33 34 22 35 22 36 37 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 6 3 12 11 23 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 -0.2784 -4.6219 0.8121 -4.0142 3.2681 2.1582 -1.8144 -1.5413 -3.0644 -0.286 3.1761 2.436 -2.4675 -0.8944 -3.3894 -3.7939 3.9474 -1.2172 -2.462 4.8724 4.1783 4.9963 2.2135 0.6737 2.3409 3.4487 1.7279 -2.2958 0.0817 -4.9095 -4.3589 3.8459 -0.4941 -2.7085 5.4956 4.2357 5.7105 -2.2492 -2.1049 -1.0434 0.0825 -0.051 -1.4998 0.5924 -0.8529 1.0249 -1.4605 -0.4277 -2.8099 -1.7285 1.561 2.3843 -1.2775 0.106 2.9208 3.3317 1.09 0.9078 1.5042 -1.7241 -0.4206 -2.6901 -3.1713 -3.5882 -2.8009 1.2851 0.4268 2.7127 -0.2204 3.6594 4.3887 1.5335 1.1955 2.2697 1.7179 -0.9803 0.0463 -0.6134 -1.3088 0.3103 0.2891 0.3131 -0.1818 0.7755 -0.0138 -0.4239 -0.1047 0.7114 -0.2313 -0.6046 1.0061 0.6627 0.1925 0.6756 -1.5919 -0.646 1.3837 -0.7453 -1.5093 -0.2139 -0.1186 -0.1026 1.1006 -0.9485 -0.5967 2.0355 0.9972 0.1575 1.4463 -2.6365 -0.9266 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0311579F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.7935 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 16412927534790642839 10498660 4 18413109455071399768 10670039 82 18335713754030190652 11640471 11 17968100780929503368 12166972 35 17967528012976353220 12173636 292 18268986497420473503 12403260 363 18335975390320995058 12788726 201 18408597085115497659 12892183 10 8213268837800803254 13402501 40 18057876047520475184 13617811 41 18263912264503177749 14251764 38 18336828594058271536 14739800 52 18192417783959218672 14787075 74 18261671579705158003 14790565 3 17839184009479518865 17349148 13 18187361039102376014 17492 89 18339641122869422015 192875 21 18187925135843753108 20715895 44 17752748148575539869 21049683 271 17974007542710636207 21421566 26 17774430707090765847 21864079 5 18188781543563679904 22393880 68 18272378521099780174 22749437 52 18261117348603938836 23227448 37 18339640032195142213 23352939 185 18130790105286464651 235170 7 17418099814640288164 23557571 272 18130792282275714086 23558518 356 18264209101880840115 23559900 14 17984974900135207634 341906 21 18409443705111618576 465052 167 11815621946963751479 469060 322 18191048839677619489 474 4 17968101858961052386 5048184 11 18264217911122657388 526903 126 18337956692529791385 6328613 192 18113628868245490468 67856867 119 18337381652776363650 6786 2 13967834383688915178 7164475 11 18340201890899738103 9709674 26 18411143502474254698 9981440 41 18334294288502599394 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.07 9.97 3.43 1.14 6.51 0.95 -0.04 2.21 -2.76 -2.42 0.26 0.74 -0.13 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 928.223 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.6 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 56 75 84 40 25 78 73 61 83 54 8 57 31 81 90 32 21 36 28 85 93 88 38 47 67 86 80 82 52 10 12 30 92 24 26 77 29 55 62 89 48 79 2 15 13 63 60 27 7 87 76 71 4 95 16 5 11 49 17 39 53 69 20 34 59 37 72 3 14 94 58 9 64 43 6 19 70 68 91 65 51 35 50 42 33 66 41 74 18 44 46 22 45 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.62 11 0.17 13 -0.14 14 -0.15 15 -0.15 16 0.62 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.16 22 -0.15 24 0.37 28 0.15 29 0.15 3 -0.73 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.55 5 -0.62 6 0.44 7 0.03 8 -0.01 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 4 7 8 9 13 16 rings 6 5 11 17 20 21 22 rings 6 7 9 14 15 18 19 rings 22 1 1 0 0 0 0 0 1 4