70388249 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 8 8 8 8 8 7 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 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 13 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 10 19 11 20 12 21 15 33 17 8 17 30 8 15 22 23 24 25 13 14 16 11 12 13 14 26 27 28 29 18 31 18 32 34 35 36 37 38 39 40 41 42 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 9 31 18 17 32 3 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 -4.7616 -2.8804 -4.02 6.7424 3.1684 3.9237 6.0774 5.3202 -0.8486 -3.477 -2.5325 -3.1073 -1.2184 -1.793 5.9967 0.5396 2.957 1.5928 -5.6704 -1.8546 -4.1544 5.6887 7.1294 5.7356 5.4237 -0.4735 -1.5154 6.4202 4.964 3.6491 0.6762 1.5142 6.6782 -5.3391 -5.7678 -6.6493 -2.3066 -1.4885 -1.0476 -4.9233 -4.4652 -3.2121 -0.4993 -2.5082 2.1428 0.0949 1.5187 -0.5382 0.2726 -0.3556 0.4449 -0.1892 -1.2039 1.1426 -0.8867 1.4595 -0.5579 0.78 0.4218 -0.0275 -0.7377 -3.4832 2.7097 1.2784 0.4102 -1.3409 0.2749 -1.6563 2.5014 -1.555 -0.6595 -1.4189 1.7629 -1.0029 -0.4567 -1.588 0.1537 -0.9728 -4.4623 -3.5017 -3.3608 3.4859 1.948 3.1671 -0.5884 -0.2801 -0.2127 -2.4374 1.5111 0.7324 -0.1433 1.0192 0.4341 -0.2531 -0.0982 -0.0645 0.2454 0.2792 -1.4185 0.7981 1.0044 0.6053 0.4841 -0.1024 -1.5147 -0.3476 0.1352 1.2561 1.9091 0.4007 0.4237 -1.2613 -1.7658 0.3068 1.2428 0.1396 -3.2357 1.0885 1.1119 0.0575 -0.2936 0.9298 -0.833 -1.4726 -2.2367 -1.8327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04320A1900000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.9446 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.608 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10638233 991 17458071477789858380 10803635 8 18410003308852642322 10912923 1 16878216489862138624 12236239 1 17458059352616685200 12390115 104 18270685256060861913 12403259 415 18343007904798408009 12616971 3 14189288300560761841 13533116 47 15051731989517033482 14251757 5 18408889525080430484 14617045 38 18413393137434798194 15042514 8 18264765653171883779 167882 2 17904468616026336907 17844677 252 18410572911943027152 17870717 6 18201726141239017686 18927931 339 18411417345721302991 200 152 16056875832024586240 20645477 56 18411695478949362457 20645477 70 17275100652789697848 21150785 3 17240486935208431194 21267235 1 18410575115213192507 21315764 119 18265907865406273342 22061861 79 17274823541457737484 2215653 11 17775281630316900604 22849339 104 18339089284318038702 2297311 6 18342461447593002625 23081809 10 17603582994177602616 23175994 123 17275101764495326649 23557571 272 18343019999457825136 23559900 14 18200584921279120584 3004659 81 18262234397205936818 335352 9 18411411839826066909 34797466 226 18201162148141799988 4214541 1 18411972563963399952 497634 4 16370729270205495531 542803 24 17531245037385322832 543368 44 17168433756850739948 559249 180 18190446195567980418 59755656 215 18272652333290676286 59755656 520 17988370261024644017 9709674 26 18199176481021962658 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 397.84 15.29 2.51 1.35 22.15 1.15 0.6 -0.87 5.75 -4.46 0.6 2.4 -0.4 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 805.807 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 25 32 31 23 17 12 18 41 45 44 33 48 28 38 13 9 29 24 34 47 35 49 40 21 15 5 16 50 46 6 36 7 22 19 42 14 27 11 30 20 8 2 26 37 1 4 51 43 39 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.36 10 0.08 11 0.08 12 0.08 13 -0.15 14 -0.15 15 0.28 16 -0.18 17 0.62 18 -0.14 19 0.28 2 -0.36 20 0.28 21 0.28 26 0.15 27 0.15 3 -0.36 30 0.37 31 0.15 32 0.15 33 0.4 4 -0.68 5 -0.57 6 -0.73 8 0.3 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 6 9 10 11 12 13 14 rings 21 0 0 0 1 0 1 0 1 2