54713982 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 8 8 8 7 7 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 15 15 16 17 17 17 18 12 31 14 34 11 6 8 11 16 32 33 7 19 20 10 21 22 9 13 12 15 17 23 24 14 14 16 25 18 26 18 27 28 29 30 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 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 -3.6024 -2.3067 0.3252 0.4536 0.4805 1.8642 2.7863 -0.2124 -1.5703 4.2662 -0.2021 -2.2718 0.4556 -1.6409 -2.2274 -0.2095 5.162 -1.55 2.0305 2.1186 2.6032 2.5601 4.5108 4.4689 1.5 -3.2767 4.9635 6.2146 5.0041 -2.0813 -3.9389 -0.001 1.457 -1.6704 0.7142 3.1413 3.0771 0.7514 -4.1575 0.7467 0.4993 -0.4985 -0.5004 0.521 1.9777 0.7781 -1.7284 1.939 -1.7238 -2.9354 0.3317 -2.9335 0.0261 1.7209 1.2755 -0.4523 1.4749 -0.273 -1.7843 -1.7558 -0.6278 0.349 1.1296 -3.8652 1.6254 -5.0323 -4.1602 3.8507 0.6254 0.193 -0.5106 -0.4681 -0.3074 -0.8478 0.3415 -0.246 0.1204 -0.0473 -0.3324 0.2653 -0.3841 0.0554 0.3399 -0.1631 1.167 0.1988 -1.6568 -1.2835 1.0964 0.8337 -0.5287 -0.7752 -0.6756 0.6241 1.6551 0.8675 1.8996 0.3742 0.6846 -0.1471 -0.5701 -0.0024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342DE7E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.0065 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18198321001953845816 10967382 1 18265906765235158023 1100329 8 18049723220007690219 11357001 24 18336825411187097874 11680986 33 17831870040465594037 12507560 14 17980484777967473455 12553582 1 17906463473584754582 13140716 1 18267315415945706961 14420673 8 18193269686480303210 14790565 3 18122098431320285341 15006816 218 18123468272452236742 15042514 8 18336832003751121506 15230672 131 18120656835044483982 16110190 28 17757525501746581082 16945 1 18337971042395283285 17804303 29 18341618178378260352 193761 8 17905335030967114551 19591789 44 18194694674048394710 20028762 73 17985840448163232335 20510252 161 18272092694899250784 21650355 55 18267295624609591832 22182313 1 17972611983002870493 23184049 29 17906454685859666022 2334 1 18193289489909203765 23402539 116 18200023079432601151 23557571 272 18128270076418263788 23598294 1 18336260241067770626 23728640 28 18410007775687500986 257057 1 17619624022190743766 2748010 2 18047770199714861261 3071541 12 17691689982724562005 352729 6 18337687402575538557 43471831 8 18264773164309535258 5706482 22 18411131420398577978 58807428 26 18410863122471501386 7364860 26 17691407412562761509 81228 2 18268999858826510046 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 342.86 5.86 4.22 0.8 9.4 1.77 -0.05 -0.8 -2.27 -2.94 0.4 0.4 -0.02 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 726.445 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 191.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 8 6 3 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.53 11 0.62 12 0.05 13 -0.15 14 0.09 15 -0.15 16 0.1 18 -0.15 2 -0.53 25 0.15 26 0.15 3 -0.57 30 0.15 31 0.45 32 0.4 33 0.4 34 0.45 4 -0.48 5 -0.9 6 0.3 8 0.12 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 17 hydrophobe 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 6 4 8 9 11 12 14 rings 6 8 9 13 15 16 18 rings 18 0 0 0 0 0 0 0 1 30