52949478 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 26 26 26 27 27 28 28 29 29 30 30 31 2 3 15 26 23 25 48 25 8 10 9 11 12 16 13 14 17 23 14 25 18 19 32 20 21 22 33 22 34 20 35 21 36 37 38 39 24 27 28 40 41 42 29 43 30 44 31 45 31 46 47 2 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 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 -6.0592 -6.9005 -6.3128 2.0878 1.1317 2.4697 0.537 1.8434 2.3022 -0.3457 2.7856 1.3543 -1.7253 0.0074 -4.3909 3.6734 4.1488 -2.6641 -2.1194 -3.9969 -3.4522 4.5936 2.372 2.2739 1.7192 -6.1542 1.8732 2.5832 1.7819 2.4917 2.0913 -0.7383 4.0568 4.8713 -2.3764 -1.402 -4.71 -3.7352 5.6521 -7.1812 -5.4736 -5.8865 1.6265 2.8978 1.4699 2.7321 2.02 1.3806 -0.5033 0.6143 -1.1765 -1.8867 5.17 4.5128 0.3159 0.64 1.9225 1.2596 -0.3013 2.8703 0.8345 2.5395 0.0119 2.2263 0.0005 1.4966 -0.2389 1.0853 -0.6502 1.2657 -1.6446 -2.7648 4.2258 -1.7193 -4.0315 -2.5452 -5.0786 -3.5921 -4.8588 3.26 3.2073 -0.7461 2.3311 -0.7665 1.61 -1.4927 1.5045 -2.0883 -2.5402 -1.2502 -4.2295 -1.5744 -6.065 -3.4214 -5.6739 6.0783 -0.0349 0.3709 -1.3007 2.411 0.0389 -1.6771 0.3992 0.4337 0.0668 -0.0011 0.8395 -0.3418 -0.0097 -0.3783 -0.025 0.1148 0.8872 0.7815 -0.8086 0.7739 -0.8163 0.5245 1.2311 0.2511 -0.7428 1.2597 0.6762 -1.0911 -0.241 -2.0084 -1.5833 -0.7018 -0.1511 1.2073 1.4169 -1.4329 1.4035 -1.4411 0.5627 1.3032 1.0262 2.2083 1.7157 -1.4619 0.0896 -3.0537 -2.2975 -0.2358 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0327F1E600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.3651 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.932 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10554248 39 18409456899873599245 10928967 22 17838886389493688235 1100329 8 18051984619437194464 11421498 54 17967527991216693728 11505856 67 16544096617525985357 11756154 67 17759513770180859679 12107183 9 17684077360110709161 12236239 1 18260830346136498817 13533116 47 18114467846714226291 1361 2 18410294683523384826 13690498 29 17545865488223767398 13692114 37 17902800652043206002 13785724 45 18119519093147083815 14251757 5 16752677890467125334 14790565 3 17978227154378101191 14863182 85 18411417298270564220 15250474 111 18189908517861667455 15324884 4 16960443729387128102 15484559 13 18341327782743829476 15664445 248 18410564115791579964 161222 619 18198044903411656307 17492 89 18263363754049535115 17818456 19 17606673888883044569 1813 80 18267580402305311747 18365409 1 17899988131770503342 18681886 176 18266467499265452144 19319366 153 18116719512887981437 1979834 28 18334866012620252634 20028762 73 18334578997404703118 20739085 24 18411144640862036920 20775438 99 17476401586186295196 20775530 9 17826244165594122278 21133410 58 18268450069677141215 21197605 99 17983005649230215123 21344244 181 18189035557284482446 22033318 11 17755546642772439009 2255824 54 18341051809383367320 23559900 14 18341338790866601273 239999 70 18343301452885690771 25222932 49 17917157108859957635 255183 313 18045815367326012578 3117164 225 17900808659787482545 3178227 256 18200029530378664240 38695281 34 18194966244925323300 394071 54 18410288125730861835 4144715 1 18271798069666700689 5309563 4 18338518667815559334 613672 6 18051996971446334287 7399639 24 18119268366062661704 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 607.49 11.52 6.88 1.42 26.89 1.43 -0.04 3.56 1.33 -9.74 -2.94 -0.66 0.96 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1343.561 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.1 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 18 16 9 8 17 5 10 15 12 7 11 6 14 13 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 1.2 10 0.31 11 0.09 12 0.09 14 -0.15 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.4 24 0.09 25 0.63 26 0.11 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 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 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.5 5 -0.65 6 -0.57 7 -0.62 8 0.31 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 25 anion 6 13 15 18 19 20 21 rings 6 24 27 28 29 30 31 rings 6 7 8 9 10 12 14 rings 6 8 9 11 16 17 22 rings 31 0 0 0 0 0 0 0 1 1