66553422 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 8 8 7 7 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 2 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 16 18 18 18 19 19 20 21 21 21 22 22 22 23 23 23 16 22 17 23 8 10 18 6 11 6 9 10 7 8 12 13 11 14 24 15 16 25 17 26 20 27 19 28 17 29 30 31 20 21 32 33 34 35 36 37 38 39 40 41 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 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 35 36 37 38 39 40 41 -3.7651 -4.991 -0.6339 1.3469 1.3903 0.5954 -0.8654 -1.4576 2.7685 0.7477 2.6845 -1.6297 -2.8616 3.9771 3.8366 -3.0173 -3.6309 -1.2771 5.0695 5.1386 6.3318 -4.1116 -5.6454 1.2862 -1.1566 -3.388 4.033 3.7779 -0.5397 -1.9015 -1.8882 6.105 6.6896 6.179 7.1124 -4.7122 -4.7045 -3.2107 -6.7225 -5.444 -5.3225 -2.3351 0.1452 2.3212 -1.2865 1.0283 -0.2162 -0.123 1.1633 0.6033 2.1913 -0.7999 -1.2904 1.2137 1.2679 -1.5648 -1.1994 0.0469 3.6287 -0.9061 0.4955 -1.7003 -2.9707 0.287 3.1302 -2.2656 2.162 2.3475 -2.6457 4.4381 3.8283 3.6952 0.9935 -1.9232 -2.6448 -1.1518 -3.8552 -2.2983 -3.2881 0.3461 -0.5783 1.2062 -0.1481 0.0481 0.1786 -0.1058 0.0662 -0.0206 -0.0029 0.0979 0.0243 0.1581 -0.0794 -0.0851 0.112 0.065 -0.1444 -0.0681 0.0302 0.2809 -0.1042 -0.0008 -0.1722 1.0809 -1.2106 0.2243 -0.1627 0.1883 0.1453 -0.2225 0.3358 -0.5973 1.188 0.0311 0.8379 -0.7054 -0.7102 0.8516 1.709 1.6156 -1.032 -1.8499 -1.7095 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F7864E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.451 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.818 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18200578273592535898 10319926 262 18125702519378168826 10411042 1 18339082713007116779 10616163 171 18340770338801571470 10622 236 16910299389275038023 10906281 52 18200046057813550621 11045515 52 18113336414061844804 12107183 9 17471571032616101786 12236239 1 17822011995198936710 12403259 226 18413385441359747536 12760667 363 18271524212800845293 12788726 201 18264482897603316193 13140716 1 18341057388566678857 13288520 33 18412545388072696454 13540713 4 18118955039750934273 13544653 18 18335990847485838736 138480 1 15312663282103844041 13862211 1 18342172254433259167 14341114 176 18409173216122829914 14790565 3 17836371445529077345 15042514 8 18410862057461750651 15196674 1 18410856602784738794 15352361 1 18411701014634699106 16087824 20 18266459794590540461 17492 89 18051409862497480415 18927931 339 18341058444912414294 19141452 34 18131069355106294223 19591789 44 18339642355703740874 200 152 17917706907617424637 21029758 11 18341889701847427753 21236236 1 18271806753320426609 21267235 1 18411426093809906054 21682296 61 17487909908607348950 221490 88 18192153913277285683 23402539 116 18343295972554906775 23557571 272 18201442415800034532 23559900 14 18410568526406624480 26918003 58 18408601465618031694 2871803 45 18408318861460411672 3004659 81 18187361030538704798 335352 9 18411136927279965725 34934 24 18411973693597554359 350125 39 18413108351776553080 3545911 37 18408040706382800535 3886686 26 17255934808034849074 4073 2 18114186375753135642 4214541 1 18339644434636593768 5104073 3 18342176674418746698 5283173 99 18188762843334758309 59755656 215 18336827485709452230 9709674 26 18198629839191434398 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.63 12.28 2.98 0.73 5.62 0.93 -0.02 -6.39 -1.45 -1.93 0.62 -0.56 -0.12 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1007.125 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.36 10 -0.05 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.37 19 -0.14 2 -0.36 20 -0.15 21 0.14 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.15 4 -0.63 5 -0.01 6 0.35 7 0.09 8 0.1 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 5 4 5 6 9 11 rings 6 3 5 6 7 8 10 rings 6 7 8 12 13 16 17 rings 6 9 11 14 15 19 20 rings 23 0 0 0 0 0 0 0 1 1