67502290 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 8 8 8 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 24 24 25 25 26 27 27 27 28 28 29 29 29 20 27 28 29 23 8 9 32 13 14 34 13 15 23 49 50 11 12 10 30 31 16 17 15 23 13 33 18 19 35 24 36 25 37 21 38 22 39 21 22 40 41 26 42 26 43 46 28 44 45 47 48 51 52 53 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 42 43 44 45 46 47 48 49 50 51 52 53 -6.4086 -9.1658 3.7965 3.6586 -1.0082 -0.2281 3.4767 2.376 3.983 5.4362 2.1269 1.3246 0.0527 -2.373 0.8191 5.8972 6.3344 -2.8995 -3.2027 -5.0853 -4.2556 -4.5589 3.1842 7.2562 7.6936 8.1545 -7.3041 -8.6558 -10.4251 3.7176 3.407 4.4123 1.4638 -0.7204 0.5607 5.2083 5.9884 -2.3005 -2.8043 -4.6598 -5.1643 7.6154 8.3931 -6.9531 -7.4016 9.2128 -9.3497 -8.5467 2.9836 4.2004 -10.3325 -11.1604 -10.77 0.4489 0.5115 -3.5641 -0.1888 0.5644 -1.6631 -3.3422 -0.6893 1.2187 1.4475 -2.0542 0.1893 -0.3433 0.5356 -2.4864 1.6764 1.4327 -0.5493 1.5919 0.4783 -0.5779 1.5634 -3.0238 1.8906 1.6469 1.8758 1.116 0.4304 -0.1363 1.6144 1.7933 -0.8466 1.2621 1.3961 -3.5393 1.6883 1.2533 -1.3834 2.4463 -1.4225 2.4179 2.0683 1.6348 1.0795 2.1576 2.0423 0.9169 -0.6252 -2.9169 -4.0162 -1.2003 0.3355 -0.0395 -0.4621 -0.952 0.8167 0.0748 0.8324 0.5061 -1.4432 0.2157 0.1601 -0.0847 0.1237 0.4529 0.5895 0.5052 0.2748 -1.3811 0.9824 -0.1958 0.8813 -0.1448 -0.5208 0.5563 -0.1206 -1.6104 0.7532 -0.5432 0.4262 0.3733 -1.0657 1.1491 -0.5771 -0.0907 0.5342 1.3405 0.2139 -2.2216 1.9969 -0.5396 1.4226 -1.0723 0.8436 -2.6199 1.584 1.4649 0.0994 -0.7219 1.0676 0.648 -2.2218 -1.6698 -0.8272 -0.4066 -2.0986 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040600D200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.534 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17458064884624577609 10165383 225 18409166636876861460 10411042 1 17833268624316854146 10595046 47 18271244920168980025 10666366 153 11959734837785654369 12342043 65 13119373268023584704 12592606 108 9439401320418275953 13150687 139 18202573882285173798 13540713 4 18190486955198704570 13540713 5 17771922536357737544 14117953 113 18334585655190140156 14118638 360 18271528607059350193 14142895 15 18409166640939285151 15183329 4 16702031867998631628 15961568 22 18113338600569444188 18335252 98 18408610288462137451 20157964 124 18335984190481910290 20554085 129 18059846291200756010 21033648 29 17095521739045853655 21049683 271 18342736339229517353 21792934 111 11530480047904451063 23522609 53 17773616965855772937 24771293 8 18113902642035324221 3411729 13 18333732408391660210 4073 2 18259990383666870947 4149490 64 18260831475164551571 45377200 153 15912756306976040439 5385378 56 18335420150218660594 5758199 1 18412266146542627680 6058803 2 17697606493981068209 6327066 14 18336271258007226260 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.27 28.83 3.02 1.1 43.97 3.49 -0.27 -19.23 -8.24 -6.39 -0.18 -0.78 -0.18 -1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1191.954 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 32 21 50 14 11 40 49 20 47 24 43 25 22 42 6 12 33 37 18 51 48 19 23 17 39 15 38 28 34 4 10 35 29 16 46 8 26 44 9 52 13 3 27 36 41 2 7 5 30 31 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.36 10 -0.14 11 0.09 12 -0.15 13 0.41 14 0.1 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 0.08 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.28 3 -0.57 32 0.4 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 49 0.37 5 -0.6 50 0.37 6 -0.62 7 -0.8 8 0.1 9 0.51 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 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 7 donor 3 5 6 13 cation 6 10 16 17 24 25 26 rings 6 14 18 19 20 21 22 rings 6 6 8 11 12 13 15 rings 29 0 0 0 0 0 0 0 1 21