54715992 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 9 45 6 4 6 11 8 10 6 7 9 13 29 30 12 14 10 31 15 16 17 18 19 20 21 32 23 33 24 34 22 35 36 37 38 26 39 27 40 22 41 42 25 43 25 44 46 28 47 28 48 49 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 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 1.6195 1.4172 -0.5079 -1.0742 1.6546 0.8548 3.0954 -2.4413 1.0351 -0.3441 -1.2712 -2.6915 3.9395 -3.4911 -2.3744 -0.9053 -3.9914 -1.5913 4.6434 4.0193 -4.7911 -5.0413 -3.1117 -1.6425 -2.7457 5.4273 4.803 5.5071 3.1679 3.5205 -0.7775 -3.3144 -2.6531 -0.0535 -4.2051 -0.8419 -1.1103 -1.9657 4.5909 3.488 -5.6082 -6.0536 -3.9653 -1.3586 0.9695 -3.3187 5.9755 4.8672 6.1178 3.1822 -1.5683 -0.3141 0.9687 0.7719 -0.4789 0.5476 1.1983 1.9618 2.0634 -1.5195 1.3046 0.2015 1.3095 -1.8062 -2.397 1.5223 1.1907 -1.0023 1.0841 1.5272 1.6336 -2.9704 -3.5611 -3.8479 -1.3236 0.7629 -0.4408 -0.2256 1.4482 3.0546 1.2385 -1.1583 -2.1833 1.6077 1.9738 0.2098 1.3053 -1.7001 2.0316 1.6157 1.8033 -3.1981 -4.2436 3.8951 -4.7552 -2.2608 1.4512 -0.6905 1.3791 1.0604 0.5641 0.4762 1.2069 0.9221 1.5682 -0.0397 1.1308 0.744 0.3396 -1.4077 0.3747 0.872 1.1438 -0.6809 -1.8642 -2.4136 0.3436 -0.7023 0.4156 -0.9525 0.9273 -0.8975 -0.0933 -0.7646 -1.8105 -1.8417 2.3439 2.0309 0.6341 1.9427 1.9694 -1.3214 -2.9263 -2.2595 -2.3589 -3.437 1.175 -0.6936 1.1255 -1.3076 1.559 -1.6932 1.2636 -0.261 -0.7889 -2.6483 -2.7044 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342E65800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.1841 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18262242110476446661 105312 117 18334572395886917229 11578080 2 18266177416989962276 11991303 11 18186235131001744663 12422481 6 18193574457222016531 12616971 3 16950557784128421472 12643181 29 18341054017687608574 12714826 92 18338239383172111778 13135754 10 18189904282733788995 13140716 1 18266436871363093304 13149001 5 18270385183189957121 13540713 4 18198051676210682408 13690498 29 18266752465686622750 13911987 19 18263640676260659469 14251757 5 18410016541361953590 14790565 3 18125449609227097969 14840074 17 17458069244322111397 15163728 17 17754170886699490397 17492 54 18042383804341484431 1813 80 17827637268438195503 19319366 153 17968091963383277218 21307412 95 17988094296264179334 21344244 181 17987779930808003599 21781051 124 18334019376225048939 22182313 1 18127399262554697264 22907989 373 18261102032518219367 23227448 37 17603594035942187684 23559900 14 18343584058367435904 23566358 2 18125156289115401120 23569914 2 14925880891515273228 23569943 247 17344071762537705087 3298306 158 18338790101016437015 340366 18 18261117357293866788 350125 39 18336551616091739659 3729539 64 18122626050518749894 4058900 60 18046910373311788537 4098825 35 18113628898020293254 44062 13 18409172121165022190 57527293 21 17459195088763709097 613672 6 17846225419597988238 70251023 43 17979352285301824835 7237137 82 18335430118083289598 7399639 24 17407946056702166192 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.51 10.73 3.74 1.85 10.03 3.47 0.76 -1.48 4.48 -4.14 -0.15 0.44 -0.7 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1236.344 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 7 6 12 11 8 5 10 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.53 10 -0.15 11 0.12 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.29 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 0.08 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.12 6 0.62 7 0.28 8 0.03 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 6 11 15 16 23 24 25 rings 6 13 19 20 26 27 28 rings 6 3 4 5 6 9 10 rings 6 8 12 14 17 21 22 rings 28 0 0 0 0 0 0 0 1 3