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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 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 9 13 10 47 2 1 9 1 8 11 48 1 1 12 5 23 22 53 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 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 -2.0602 -4.9883 -4.5394 7.1269 -2.9304 1.2057 -2.4334 -0.8398 -0.7518 -1.4536 -0.2393 -3.5568 0.5421 -3.1669 -3.7721 -3.2716 -2.0442 -3.9995 -2.5505 -3.439 -2.0339 -4.3557 -4.4419 1.8706 1.6486 -2.2162 -5.2968 -2.2864 -4.2148 -1.2655 3.2696 -6.0454 -1.5182 -5.5066 -1.0163 4.3623 3.4733 5.6586 4.7695 5.8621 7.4327 7.0299 8.1437 7.3381 8.4518 8.049 -1.468 -0.1116 -1.1326 -1.0592 -0.5436 -0.7336 -2.7723 1.2598 0.9346 0.4751 -1.6892 -1.3571 -5.3486 -3.8242 -5.328 -3.8801 -4.7985 1.3432 1.875 1.4099 2.7256 1.1696 -2.4047 -2.9073 -1.1797 -5.7384 -2.6703 -3.8135 -0.8682 -7.0502 -1.3117 -6.0908 -0.4214 -5.0383 4.2183 2.6338 6.5059 4.8971 6.4944 8.4597 7.0289 9.0055 8.29 1.4035 0.188 4.2246 0.9691 0.9436 3.0575 -2.0979 2.1064 1.7622 0.9441 2.942 2.0684 2.4414 -1.1832 0.0096 -1.686 0.5816 -1.0098 -2.9172 0.0675 -3.1462 2.9252 1.5555 2.0573 4.4037 -2.0469 -1.4537 -3.8599 0.695 -4.2726 1.7671 -0.8237 -4.9908 0.252 -5.1921 2.3001 0.9658 2.0317 0.6973 1.2303 -0.3366 -1.3888 -0.5996 -2.7039 -1.9147 -2.9667 2.9964 0.8774 0.9965 0.0103 2.8754 3.85 2.6799 1.6399 3.3866 2.5733 1.1559 -0.2637 2.5195 3.0454 1.0146 0.8848 2.3928 1.0954 2.3628 4.6453 4.5288 5.1535 -3.0402 -1.3476 -1.7545 -2.2872 -3.7171 1.5364 -4.4362 -1.1694 -5.7192 0.7466 -6.0771 4.7439 2.9262 0.5271 2.4495 0.0846 -1.2112 0.2161 -3.5229 -2.1194 -3.9905 0.7491 -1.3579 -2.3543 0.0657 -2.0933 1.0089 -1.6137 -1.2278 0.2851 -2.054 1.1149 -2.7835 -1.8069 -0.892 -1.4552 0.3978 1.9149 1.4591 0.4557 2.1758 -0.8189 -1.8037 -3.9122 1.8488 1.3823 -3.0478 1.7595 1.4712 3.1644 -1.1332 1.3742 2.7519 1.1728 3.4509 -0.1108 2.058 0.2507 1.6185 -0.1888 0.4952 -0.2802 0.5422 -1.4511 0.1939 -1.7996 -0.9769 -1.3464 0.3784 -3.1015 -1.6535 2.1662 0.7424 -3.2468 -1.6248 -1.4267 -2.8935 2.777 1.7888 -1.5905 -0.8541 -3.5692 -4.5721 -4.5228 1.8512 2.9048 2.4246 1.2323 0.742 -3.4652 -3.5201 -3.2301 1.2174 2.4774 3.7247 -2.1293 2.9761 1.9525 4.2213 -0.3217 -1.7008 2.9345 -0.2791 2.1552 -1.0773 1.4711 -2.0955 0.8368 -2.7112 -1.2476 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967BB800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 155.2213 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.988 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17846233128468549563 10771551 21 17977658715963618286 11387372 6 18342188790268592546 12156800 1 16372717033395526001 12608794 3 18337962315364570645 12633046 712 18058167422038074232 12655364 131 15697732415022172396 12728209 29 18413111675707110414 1361 87 18341889706600824436 13782708 43 18410290286405255968 14400156 162 18272086068086771629 15320291 9 17909259532103088354 16067689 68 15338832011912511574 18603816 31 17203889669255824646 19246450 95 17773056171385142857 21599406 157 18188209927146912374 25269216 80 16805619053237556960 32027 91 18202272624747269168 3383291 50 18116130329780744943 3886686 26 18268722782102682315 4435113 14 18269849773569423918 44880168 125 18337111275525686322 484985 159 17703784877387705759 57816373 69 17977105983425521403 9896288 288 17771362876223275312 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 908.24 19.69 6.09 3.56 52.07 4.64 0.95 7.14 0.33 -1.25 0.33 -6.92 -1.79 5.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1975.955 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 494.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 78 8 14 28 55 16 51 72 65 37 32 54 41 83 31 64 76 49 77 34 71 81 47 35 40 52 9 43 25 50 60 53 15 69 38 79 12 11 82 39 84 61 57 59 18 44 29 73 20 46 63 1 4 42 30 62 7 26 3 45 13 56 75 10 48 80 66 58 36 5 24 67 70 27 23 68 19 33 22 17 6 21 74 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 60 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.17 40 0.08 41 0.08 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.66 6 -0.81 7 0.05 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.4 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 6 41 42 43 44 45 46 rings 46 3 3 0 0 0 0 0 1 1