63114029 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 16 8 8 8 8 7 7 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 12 14 14 14 15 16 16 16 17 17 17 19 19 20 20 21 10 11 15 21 13 18 37 18 12 13 17 10 13 24 9 11 14 10 18 16 15 22 23 25 26 27 19 28 29 30 31 32 33 20 34 21 35 36 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 2.3119 -4.253 -0.1788 0.3481 2.3178 -2.0165 0.0552 3.5414 2.1983 1.4218 3.7405 -2.592 -0.6585 4.6033 -3.1941 4.9792 -2.9311 1.6751 -2.8975 -3.8343 -4.6367 -1.885 -3.3859 -0.4152 4.9069 5.4966 4.2489 5.7987 4.8688 5.2761 -3.7777 -2.4339 -3.2875 -2.107 -3.9146 -5.4785 0.0101 -1.7587 1.1269 -2.8871 2.1532 2.8831 -1.7191 -0.6299 0.4853 0.7273 -0.4081 -0.8257 -0.4651 -1.8263 1.5221 0.3416 -1.4773 -2.8521 1.9946 0.4668 1.3883 1.7604 0.1328 -0.7238 0.2227 1.7784 1.1928 2.432 -1.3139 -2.5596 -1.0603 -2.5957 -3.7373 -3.077 -0.0377 1.7378 2.4302 3.0197 -0.4316 0.403 -0.0807 0.3691 1.2376 0.7051 0.4323 -0.2026 0.2065 0.1306 -0.5753 1.1871 0.3252 -0.2255 0.0731 -1.0574 0.6407 0.653 -1.2643 -1.7899 -0.7362 1.7668 1.9004 0.7046 0.7949 -0.7651 -0.7213 -0.3494 -1.1832 -2.0257 -0.0023 0.2364 1.6501 -1.8011 -2.809 -0.6377 0.6811 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C30B2D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.0313 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18042131960006415165 10498660 4 17895464861182302533 10608611 8 18339362001518075546 10759866 29 17313948494173786314 1100329 8 16896519784803580104 116883 192 18128829538625599308 12403259 226 18194688296069569371 12403259 415 18408611365612549099 12500047 106 18335699480998978774 12730499 353 18262519183406623355 12769317 202 17974834096028914741 12788726 201 18053664677393349810 13134695 92 17632578258189626960 13294875 104 18117255026305557946 13402501 40 18335421236128124173 13464514 151 18266741277459794551 14251757 17 18411701006097707424 14957384 54 16443339867141907871 15099037 51 18339081488856950566 15196674 1 18411143562614138506 18186145 218 18341324526968675609 18219364 16 18336558148541785683 192875 21 17917710158585973208 20645477 56 18335706082748899835 20645477 70 18131641067020002286 21033648 29 18187355503000905685 221357 26 18341048605474524967 22182313 1 18268709587835846752 23402539 116 17988084362025740074 23536364 44 17835244441846190910 23557571 272 17898286366928093219 23559900 14 18412829067264590998 25 1 18336542695165246551 2748010 2 18338799042942954187 350125 39 18265905829053730307 3524813 1 18187363169326994973 508706 21 18260826033762175111 5161694 15 18412263934591934334 6049 1 18265622150431632315 7399639 24 17693372652269429098 81228 2 17825106171660410163 9709674 26 18340762758136626325 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.58 9.74 3.12 1.17 0.13 0.62 0.23 -2.72 3.05 -0.29 -0.59 -0.66 -0.31 2.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 838.08 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 61 10 36 19 14 18 62 74 81 42 5 35 97 82 59 26 12 89 53 41 33 43 78 20 66 57 94 84 75 80 72 86 76 44 70 7 15 47 91 73 104 34 29 48 68 46 21 65 103 56 63 2 77 4 58 9 50 23 28 38 90 32 11 88 87 52 37 85 13 93 49 51 8 99 6 16 24 101 92 25 17 1 45 54 39 98 69 95 55 79 27 60 83 30 22 96 102 100 71 64 67 40 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.08 10 0.1 11 -0.14 12 0.48 13 0.69 14 0.18 15 -0.04 16 0.18 17 0.3 18 0.81 19 -0.15 2 -0.28 20 -0.15 21 -0.01 24 0.37 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.5 4 -0.65 5 -0.57 6 -0.66 7 -0.49 8 -0.18 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 4 5 18 anion 5 1 8 9 10 11 rings 5 2 15 19 20 21 rings 21 0 0 0 0 0 0 0 1 4