60110349 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 59 60 61 62 63 64 65 66 67 68 69 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 23 24 24 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 34 34 35 36 36 37 38 38 38 17 27 21 29 22 30 25 28 26 32 23 25 35 38 10 25 44 11 13 39 12 40 41 14 42 43 16 19 15 18 16 17 20 21 22 45 23 46 24 47 22 26 26 48 49 50 51 31 52 53 54 55 56 57 58 59 33 34 60 61 62 35 63 36 64 37 37 65 66 67 68 69 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 10 9 11 13 39 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 59 60 61 62 63 64 65 66 67 68 69 0.7612 -1.1407 -1.4279 -1.7399 6.1379 3.9914 -0.0047 -5.6978 0.2507 1.6507 1.9542 2.2253 2.512 1.3481 1.507 2.5481 0.6603 0.3574 3.1094 3.5316 -0.3209 -0.4707 3.9809 4.7278 -0.4514 4.9439 -0.0307 -2.5963 -0.7063 -2.7088 -3.9645 7.1087 -4.1982 -5.0029 -5.4702 -6.2748 -6.5086 -4.5911 1.8159 1.117 2.8299 3.2766 2.1083 -0.2518 0.2261 2.9317 3.4911 5.5138 0.1377 0.2587 -1.0949 -2.1932 -2.6385 0.2447 -0.6041 -1.4604 -3.3635 -3.1459 -2.6306 6.7877 7.3429 8.0267 -3.3534 -4.8348 -7.0833 -7.5015 -4.9519 -3.794 -4.2279 1.3808 3.2898 4.3743 -1.7003 -1.6096 -3.3077 -3.1759 -0.4376 -0.8962 -0.9003 0.1379 1.5857 -0.8204 2.0552 1.5064 0.4633 1.9246 3.0204 -1.9548 0.856 2.8874 3.4352 -2.1972 0.1583 -2.0335 -1.1576 0.2268 -2.7892 4.4014 3.902 -2.2552 -1.7737 -1.5858 -2.4288 -1.0897 -1.933 -1.2632 -0.2959 -1.874 0.14 -0.2005 1.6976 2.2408 -0.0153 3.4478 -2.8698 1.8552 0.821 -0.0717 -0.6036 0.4478 -3.302 -3.5109 4.178 5.2942 4.5968 4.7663 3.2528 3.3632 -2.5094 -0.8214 -2.1461 -1.479 -2.9468 -2.0678 -0.8792 0.2455 0.311 -1.2682 1.9859 1.5138 -1.0131 -1.0332 1.7708 1.3263 -1.3272 2.2967 -1.6691 -2.0484 -3.1523 -2.7223 -0.7844 -1.592 -0.302 -0.0654 0.7365 -1.8147 -0.375 0.7667 0.5004 -0.7717 0.7982 1.158 -1.3428 1.2307 2.2516 -0.6705 2.2935 -1.426 -0.3634 0.7586 0.8379 -1.2786 1.124 -0.9924 0.2088 3.1861 -2.5312 -3.8641 -3.7221 -2.426 -3.595 -1.6306 -2.806 -0.9395 1.2043 1.5199 3.2899 1.6007 2.1217 0.2117 -1.4954 2.7872 1.6685 3.0608 -1.5669 -0.6607 -2.3756 0.0126 0.2697 1.2231 1.5106 -2.219 -1.705 0.426 4.0668 2.7432 3.5359 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395360D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 166.3684 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.933 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18410017603169188850 10439779 11 17916025844580678919 10764073 3 17275384313683164384 11456790 92 18335988632306464579 11720765 8 17895192259123060029 11828532 37 17605000385463200947 12156800 1 17830414381548864539 12422481 6 18201444618949368051 12633046 712 17533231979783225059 13692114 37 17694519052741725409 13947930 73 17036417272420618938 14068700 675 18260822701062602266 15320295 40 17845350281172567399 16993438 75 18191294984717706301 17809404 112 14979413858241590311 20764821 26 18339371786329392885 21133410 90 17560500886349761433 21927370 108 17677038068011164330 22223350 30 17693952786667018542 24941158 1 15866355850362058285 345986 75 18190718904537883322 3552219 110 18408039624873831732 437795 70 12685388386621991763 513202 73 18263358110177801786 513532 50 15697459804472799301 6009941 240 17313649452559679103 6086070 43 18196377142020183167 6371009 1 18131350860849681751 653340 110 17843696473459432601 8509985 295 18341611585308335071 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 730.09 12.92 5.29 2.86 7.38 5.47 -0.18 -14.51 -6.39 1.46 0.4 0.35 0.96 -1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1569.488 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 398.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 44 15 55 53 42 51 11 20 29 56 50 49 9 37 54 22 4 5 36 39 41 27 26 13 47 30 31 14 33 43 3 46 45 38 52 32 23 7 17 2 21 18 6 28 35 24 16 25 12 8 48 40 10 19 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.36 10 0.44 12 0.14 13 -0.14 14 -0.14 15 0.03 16 -0.03 17 0.08 18 -0.15 19 -0.14 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.54 24 -0.15 25 0.78 26 0.09 27 0.28 28 0.42 29 0.28 3 -0.36 30 0.28 31 -0.14 32 0.28 33 -0.15 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.28 4 -0.43 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.57 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.57 8 -0.36 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 14 15 17 18 21 22 rings 6 31 33 34 35 36 37 rings 7 10 11 12 13 14 15 16 rings 7 13 16 19 20 23 24 26 rings 38 1 1 0 0 0 0 0 1 2