24472717 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 16 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 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 2 2 3 3 4 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 16 16 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 26 27 28 29 29 30 31 31 31 34 34 34 12 13 15 31 11 16 32 34 32 33 55 33 12 14 17 18 19 11 22 23 35 36 15 14 24 25 17 20 21 37 20 38 21 39 40 41 27 42 28 43 29 44 30 45 27 28 32 46 47 30 48 49 33 50 51 52 53 54 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 2 2 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 15 2 12 17 9 37 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 5.571 2.8994 -2.9513 -9.9497 -9.7621 3.6116 1.6636 5.7923 1.1532 -5.0955 -3.6276 4.9258 7.1635 7.0803 3.5204 -1.6057 2.6059 0.4312 0.4959 -0.9483 -0.8836 -5.9776 -5.5779 8.3975 8.2761 -7.8244 -7.342 -6.9423 9.5656 9.508 3.595 -9.2467 2.8441 -11.3655 -3.2663 -3.4838 2.9108 0.9307 1.0448 -1.4426 -1.3903 -5.6159 -4.8994 8.4501 8.2425 -7.9911 -7.297 10.5312 10.4271 3.5158 4.6458 -11.7801 -11.5863 -11.816 3.1078 1.5642 -1.1363 0.6661 0.7908 -1.0543 -4.566 -3.6313 -0.1034 1.1964 0.0495 0.1367 0.5213 1.1656 0.2559 0.402 0.8406 1.3835 0.6838 1.5311 0.5057 1.3533 0.9747 -0.957 1.6248 -0.2091 -0.113 0.8932 -1.0382 1.149 0.2439 -2.2201 -0.1975 -3.5205 0.8144 -0.8733 0.7879 2.3667 0.4179 1.9326 0.0991 1.6157 1.7657 -1.6824 2.3314 -0.9163 1.6353 -1.8297 1.4917 -0.1152 -1.7821 -2.4153 1.6524 0.9619 -0.1141 -5.4077 -1.0338 0.8461 0.3511 -0.2747 1.0888 -0.8201 -0.1151 0.9213 0.0347 -0.4899 -0.7883 0.1586 -0.5066 0.5519 0.2444 0.2471 -0.0767 -1.0429 1.2186 -0.9367 1.3248 -1.0482 0.3467 -0.9944 1.1411 0.067 -0.7699 0.6254 -0.3936 0.6605 -0.4115 0.3585 -0.4205 -0.0641 -1.0237 -1.6603 -0.4229 -1.9716 2.0669 -1.8121 2.2495 -1.6999 0.7878 -1.817 1.9651 -1.2261 1.2803 -0.7561 1.1154 -1.4115 -0.1777 -0.6303 0.9972 -0.4272 -0.8283 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01756C8D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.3671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18123187901208346124 10299344 5 18113898281704131837 10580692 12 18410855444230317345 10674148 151 17603585232319930561 11135926 11 18341037580051013558 11719270 70 18410571782703965234 12013929 2 11815906651682268845 12013929 94 18338238279835080083 12522641 33 18335140894743458074 13947934 56 18340768118567548409 14118638 360 18059860515336049721 14251764 46 17530682117628736009 15061470 23 17821725044350648253 15347591 1 18196373606644529677 15510794 2 17894632556987255947 15840311 113 13407082522327654214 15890870 6 18410576210609791898 18335252 98 18408604747379260365 19315958 150 18410015420919451591 19841028 212 18339642235281659379 20771845 140 17988915644978906238 20771845 171 18041289790609697790 21792934 111 16845569837981805528 22956985 138 17977095762016105082 232437 2 17676204680086894497 23569917 315 18340492180410700910 3178227 256 18342173393317173128 335507 130 18334857234234613861 59520647 119 18410575131982676743 59520757 100 18263084478312929498 59521120 56 17988072426613091590 6081469 158 13262669332573234952 67123 10 17530963596430967573 9663363 56 17561362889552322593 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 673.08 37.44 2.65 1.11 51.95 4.52 0.06 -8.23 1.86 -4.16 -0.76 -0.48 -0.13 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1438.006 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 373.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 5 6 2 9 4 8 12 10 7 3 13 14 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.08 10 -0.14 11 0.42 12 0.33 13 0.04 14 0.23 15 0.15 16 0.08 17 -0.18 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.29 32 0.63 33 0.66 34 0.28 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 55 0.5 6 -0.65 7 -0.57 8 -0.57 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 7 33 anion 5 1 8 12 13 14 rings 6 10 22 23 26 27 28 rings 6 13 14 24 25 29 30 rings 6 9 16 18 19 20 21 rings 34 0 0 0 1 1 0 0 1 1