5311501 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 8 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 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 9 13 17 18 21 6 8 10 7 14 15 7 9 33 34 35 11 13 36 37 12 16 12 19 21 20 17 38 39 18 40 41 42 43 44 45 46 47 48 22 49 22 50 23 51 24 25 26 27 28 52 29 30 31 53 29 54 55 32 56 32 57 58 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 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 2 1 1 2 1 1 1 1 2 1 1 6 4 9 7 33 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 2.5401 7.4332 -1.9367 1.3524 4.8285 2.807 3.3707 0.6391 3.2044 0.5152 -0.7052 -0.7774 1.1769 5.4221 5.3635 1.0063 6.9434 6.886 -1.6089 0.2828 -1.9605 -1.0945 -3.3186 -3.9217 -3.9145 -5.2096 -3.306 -5.1809 -5.8255 -5.8437 -3.9507 -5.2173 3.138 3.0489 2.9543 4.282 2.968 5.1274 5.1276 5.0698 4.9689 0.6208 0.6703 2.0958 7.3894 7.2811 7.2205 7.2897 -2.6826 0.6428 -1.7864 -3.4204 -2.3186 -5.668 -6.815 -6.8337 -3.4639 -5.7187 2.5769 -1.5229 -2.0853 0.2552 -0.3757 0.3416 -0.4698 1.2666 1.8434 -0.6876 0.9673 -0.2759 2.3993 -0.9099 -1.0907 -1.8938 -0.8129 -0.9883 1.882 3.2858 -1.0092 3.0313 -0.498 -0.8348 0.3177 -0.3131 -1.6662 0.831 0.5185 -0.638 -1.9788 -1.4656 -0.0312 -1.5173 -0.0905 1.9687 2.3574 -0.3421 -1.9573 -2.148 -0.6575 -2.7976 -1.8926 -1.9795 -1.2664 0.2297 0.0487 -1.5699 1.7479 4.1803 3.7377 0.5662 -2.0899 1.4755 0.9312 -0.2481 -2.6232 -1.7093 0.4505 0.4593 -1.9498 -0.7556 0.4818 -0.7256 0.4392 -0.181 -0.6156 -1.2601 -0.2721 -0.9708 0.4114 -0.7517 1.6487 -1.9576 -0.6789 1.6651 0.2989 0.9985 -1.327 0.9349 -0.9714 0.2308 -1.9118 0.4992 1.1806 -1.6477 -0.4504 1.7094 2.3776 2.6416 -1.699 0.3618 1.3822 -0.4691 -1.5584 -1.6377 -0.8972 1.615 2.5748 -1.4741 -2.9999 -1.9662 -1.5699 -0.633 1.7909 2.5 0.2856 1.4986 1.3884 -2.8465 1.0141 -2.3736 -0.265 1.9367 3.1037 3.5737 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510C0D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.1099 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.092 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17821721758636628785 10369192 42 17174061220281201500 11456790 92 18340782498655580889 11524674 6 18408038516024144507 11545043 162 17821727264916467069 11640471 11 16199335169365385075 117089 54 15359979086237014371 11796584 16 17676202446703926714 12422481 6 17846789485399030288 12553582 1 18131082548945179885 12633257 1 18059296560201811421 12760667 363 18412540994316079112 12788726 201 18266730294954210008 13140716 1 17986950941304056447 13383668 90 15357973400512829930 13540713 5 17771900807722593461 13583140 156 18189330333368667773 13782708 43 18042410291125613571 14739800 52 14620518869809258306 14790565 3 17333923652703168608 14840074 17 18060700580795469294 14856354 85 17313106332691945807 15183329 4 12540693717722599136 15230672 131 16951394443167443290 15352257 5 17167863067123924562 16112460 7 17703790374798210088 17980427 23 16128657483236081537 20511986 3 16414926245218936915 20739085 24 18128271149368991529 21796203 349 18056507112008392328 21814621 53 17603860118025713204 22182313 1 17844258332201270468 23516275 137 15938380222564422649 23559900 14 17894627097308817333 23569914 2 13251958812643520002 23569943 247 17487341439368284310 2838139 119 12967126094982810474 335352 9 18201430385353974613 3383291 50 18341608222676262403 392239 28 16702302338768048816 394071 54 18060414755712908232 4098825 35 17167867491151041124 42626532 9 17603876645397679889 5104073 3 17916022549929176515 513202 73 18056489357051491942 5171179 24 17199403485568541583 5265222 85 17459202905182551406 57527293 21 18045803410153046383 6009941 240 17895187753976120685 6058803 2 17556013933450841941 7226269 152 18409443657307425805 8863177 126 17968382367438603818 9896288 288 18054793875930216648 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.97 16.2 2.74 2.11 17.6 1.99 0.27 -9.47 5.2 0.15 1.17 -2.05 -1.12 1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1419.335 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 25 24 18 17 27 28 19 20 7 16 13 3 23 11 26 4 21 2 14 10 12 5 9 15 6 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 10 -0.33 12 -0.09 13 0.08 14 0.27 15 0.27 16 0.18 17 0.28 18 0.28 19 -0.15 2 -0.56 20 -0.15 21 0.57 22 -0.15 23 0.09 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 0.05 49 0.15 5 -0.81 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 0.15 6 0.26 7 0.27 8 -0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 5 4 8 10 11 12 rings 6 1 4 6 8 9 13 rings 6 2 5 14 15 17 18 rings 6 23 24 25 26 28 29 rings 6 24 26 27 30 31 32 rings 6 8 11 13 19 20 22 rings 32 1 1 0 0 0 0 0 1 1