5994201 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 55 56 57 58 16 8 8 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 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 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 19 19 19 20 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 31 31 32 18 23 30 58 30 6 7 8 18 24 11 33 34 12 13 19 35 36 14 15 18 15 16 17 21 22 16 37 17 38 20 39 40 41 42 43 44 45 46 30 47 48 25 49 26 50 24 27 28 29 51 29 52 31 53 32 54 55 32 56 57 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 9 14 18 15 10 41 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 53 54 55 56 57 58 4.4124 0.9006 0.0273 -4.2829 4.2094 -5.079 -2.8797 -4.9481 2.0774 -0.1044 -5.3159 -2.2444 -2.1273 1.3257 1.3583 -0.8567 -0.7397 3.5161 -5.0439 1.5201 -4.4176 -6.4341 5.8754 5.5645 -4.6376 -6.654 7.2026 6.6213 -5.7558 0.7355 8.2296 7.945 -4.6082 -6.0451 -5.9585 -4.4267 -2.8158 -2.6046 1.6468 0.2501 1.8685 -0.3757 -0.1662 -5.5657 -5.5934 -4.0505 2.5727 1.1727 -3.5431 -7.1434 -3.938 -7.5249 7.4324 6.4102 -5.9271 9.264 8.7567 0.3872 0.8138 4.4404 3.5394 -1.8653 -1.0222 -1.0619 -1.7261 -2.8036 -0.1893 -1.4515 0.3059 -1.3417 -1.9732 1.0938 -1.3071 -1.2044 -1.8358 -0.2362 -4.1647 2.1949 1.3398 0.5412 0.1815 -0.7942 2.609 1.8101 0.5244 -1.4485 2.844 3.4377 -0.1382 -1.1122 -0.9744 -1.5454 -2.4536 -2.9004 -1.1336 -2.2838 1.4533 0.9272 -2.2367 -0.9009 -2.0338 -4.8699 -4.1089 -4.573 2.4822 1.8445 1.1716 -0.2541 3.4138 1.9935 1.2838 -2.211 3.8321 0.1122 -1.6169 5.2395 1.169 -1.0084 0.8824 0.1199 -0.631 1.0261 0.0871 -0.7621 0.242 0.0221 0.4484 -1.0937 1.2355 0.5814 -0.0124 -1.1262 1.203 0.1592 -0.1 -0.4609 0.7128 -0.3515 0.5111 -0.4407 0.1773 -0.8872 0.8153 -1.1103 -0.6226 -0.1117 0.1384 -0.8123 2.0136 1.2239 -1.003 -1.7214 -1.9945 2.1613 1.5681 0.7053 -0.2623 -2.0529 2.1053 -0.7546 0.8457 0.1142 -0.5443 -1.4398 1.3356 -0.5641 0.3831 -1.5098 1.5564 -1.8548 -1.0397 0.3589 -1.3289 -0.7631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005B76D900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.7639 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.802 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18120643643790545715 100830 39 18411982442820534681 10554248 39 16200159798548715196 10674148 151 18186519896250075234 11135926 11 16200441264276674166 12107698 1 18339078319450576383 12166972 35 18129383876616048922 12516196 113 18338234968494558822 14028597 1 17676479498507713032 14117953 113 18335695010862008805 14294032 229 18043817481515847596 14466204 15 18408602552492547867 14675019 173 18334858320946385100 14856354 85 16805331010913654451 15021287 119 18270116954082525503 15183329 4 18271805692357879722 15238133 3 18260274053065245366 15276724 80 18268430123257096094 15461852 350 17560795559143248647 15849732 13 18272651242468813780 15890870 6 18336261225164323285 15975801 100 17241312565794829733 16087824 20 18265052436448902573 16990350 14 17832711548950577661 18336668 15 18259991470003485149 21033648 29 17916851526141604578 23522609 53 17458925781107361006 249057 3 18341894125975109055 4144715 1 18191026909532531122 437815 12 18335701697561079030 46939830 39 17894357665531766493 6009941 240 17822017492614612346 6086070 43 18189311603000790583 6328613 192 18260837015930448932 9831232 110 18202013106044556118 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.69 21.46 4.25 1.12 22.78 2.4 0.04 -2.05 -2.24 -6.78 -0.61 0.09 -0.1 1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1370.621 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 80 27 59 56 46 91 47 53 89 25 84 9 81 39 35 58 78 50 66 31 69 23 55 3 86 61 54 88 79 83 6 92 72 40 52 85 44 43 90 49 75 26 37 74 60 87 17 28 62 38 36 71 63 70 8 42 51 73 65 13 48 77 24 45 68 67 11 82 34 19 33 20 14 21 15 30 32 18 41 10 2 12 5 57 16 7 76 4 22 64 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.08 10 0.03 11 -0.14 12 -0.15 13 -0.15 14 0.14 15 -0.18 16 -0.15 17 -0.15 18 0.33 2 -0.65 20 0.06 21 -0.15 22 -0.15 23 0.04 24 0.23 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.66 31 -0.15 32 -0.15 37 0.15 38 0.15 4 -0.84 41 0.15 42 0.15 43 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.5 6 0.51 7 0.1 8 0.37 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 30 anion 5 1 5 18 23 24 rings 6 11 21 22 25 26 29 rings 6 23 24 27 28 31 32 rings 6 7 10 12 13 16 17 rings 32 0 0 0 1 1 0 0 1 1