49789494 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 16 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 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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 9 10 10 11 11 11 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 25 25 26 27 27 28 28 28 29 29 7 10 20 28 8 11 32 8 15 9 15 15 23 38 8 9 12 12 14 13 30 31 33 16 17 18 19 20 34 21 35 24 36 25 37 22 22 39 40 27 41 42 26 43 26 44 45 29 46 47 48 49 50 51 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.6716 -4.9091 -1.3476 -0.5647 1.7902 0.1602 1.0337 -0.2903 2.0492 3.2806 -2.7244 3.3426 -3.6118 4.3601 0.481 -3.8512 -4.1963 5.2368 4.526 -4.675 -5.0203 -5.2595 -1.184 6.2797 5.5689 6.4458 -1.1625 -5.762 -1.6677 -2.9979 -2.9022 -1.0964 4.2702 -3.3985 -4.017 5.1217 3.862 0.945 -5.4746 -5.909 -1.6892 -1.752 6.9622 5.6999 7.2581 -0.7244 -5.3319 -6.7759 -5.838 -2.1243 -1.6294 1.0666 3.5927 -0.0253 -2.2604 -2.7994 -4.4709 -0.5224 -0.9452 -1.469 0.5027 -0.4179 -0.8663 0.782 1.4608 -3.0991 1.6418 1.0351 1.5689 2.2783 2.7547 2.1478 3.0078 -4.9551 2.4946 3.204 3.3118 -6.4432 4.7108 -7.2864 -0.9239 -1.1384 0.9545 -1.4193 1.4492 0.3749 0.9423 2.2057 -5.1071 2.3442 3.853 -4.6595 -4.5358 2.5794 3.8389 4.0322 -6.8578 5.3918 4.3933 5.2685 -6.9283 -8.3577 -0.1281 1.5865 -0.1576 0.0773 0.2263 0.3078 -0.0116 -0.0297 0.117 -0.0088 -0.1806 0.1174 -0.3632 -0.0484 0.1976 0.7088 -1.6043 1.0312 -1.1664 0.5399 -1.7732 -0.7012 0.2943 0.9927 -1.2049 -0.1255 0.4348 1.3446 -0.4728 0.7542 -0.989 -0.2372 0.2055 1.6784 -2.4487 1.9125 -2.0246 0.3957 -2.74 -0.902 -0.6331 1.1331 1.8333 -2.0762 -0.1557 1.3396 0.6024 1.0784 2.2838 -1.3888 -0.3081 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7BA3600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.4719 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10050765 1 18268150869280299746 102385 1 18411418367929761910 10319688 45 17907012872853352267 10411042 1 16825586502179037491 10675989 125 18192993948598360488 10937287 8 18411140250893848343 11059845 2 18194712340055550968 11135609 201 18334572426273877185 11297750 10 16974508175355679503 12422481 6 17274830164076321156 12788726 201 17911531895497416490 13785724 45 16821362170067953943 13955234 65 18051971725728886347 14114211 80 18340193150646877740 14251764 75 18337104665777012313 14294032 229 18196077850954151483 14790565 3 18411417315198109092 14849402 71 18196087978887942770 14937079 2 18267307715586712522 15081414 286 17618788398076245899 15198563 99 17906452121664672415 15400415 2 18410858801982665309 15439362 3 18336543906799523070 15513586 35 16912548585815899244 15980000 95 17402887822352249271 16087824 20 18123754150451908351 16992779 147 17975677704857609001 19319366 153 18262808491813111077 20238998 120 17545319683890879323 21033648 144 18131358548302798845 22311459 1 18122907533937669339 23569914 152 17244959856803013420 23929065 36 17904501614133355018 2748736 6 18410301315170012088 2838139 119 18040723549920419744 376196 1 18129662031810139803 4058900 60 18411135874469659160 5104073 3 18130787888402955577 5219985 13 18410292523123413933 6058803 2 17827094097753145493 6673363 416 17403724559803047180 6677587 24 16261587382377762439 6697151 62 17047407437190916287 6700243 42 17470969664085064990 77188 2 17185878835601444383 9555976 147 18195267533319043618 9849439 229 18410853273990314896 9981440 41 18413670214617549721 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 574.86 14.84 9.68 1.19 10.02 21.41 0.15 -28.97 -0.13 -12.16 -1.39 -0.93 -1.34 -1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1235.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 28 45 47 39 54 44 11 36 18 34 43 40 32 37 24 46 52 10 21 2 31 13 26 22 33 35 12 27 51 25 3 49 42 17 7 16 19 4 50 38 29 15 41 48 53 20 9 5 6 23 8 30 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.08 10 -0.01 11 0.51 12 -0.15 13 -0.14 14 0.05 15 0.72 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.51 24 -0.15 25 -0.15 26 -0.15 27 -0.29 28 0.28 29 -0.3 3 -0.87 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.62 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 50 0.15 51 0.15 6 -0.87 7 0.04 8 0.41 9 0.26 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 29 hydrophobe 1 3 donor 1 6 donor 4 4 5 6 15 cation 5 1 7 9 10 12 rings 6 13 16 17 20 21 22 rings 6 14 18 19 24 25 26 rings 6 4 5 7 8 9 15 rings 29 0 0 0 0 0 0 0 1 6