51559374 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 8 8 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 16 16 17 17 18 20 20 21 21 23 23 24 24 25 25 26 27 27 28 28 29 29 29 30 31 32 32 32 12 19 15 19 22 33 33 10 11 16 14 15 19 22 23 42 13 17 20 21 13 15 34 22 35 36 18 37 18 38 39 24 40 25 41 27 28 26 43 26 44 33 30 45 31 46 30 31 32 47 48 49 50 51 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 12 1 15 13 10 34 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 -1.0348 0.0853 1.4468 2.4877 -2.1798 -4.032 -4.531 1.0316 4.4072 -3.7663 -4.2159 -1.2826 -2.4609 2.4101 -0.0011 -5.6901 -4.4474 -5.6645 0.704 -5.0486 -3.066 3.0816 5.3626 -4.7314 -2.7489 -3.5816 6.6575 5.0091 7.2451 7.5986 5.9504 8.2519 -3.2468 -2.4947 2.9588 2.4337 -6.4381 -4.1127 -6.4383 -5.9456 -2.4122 4.7458 -5.3982 -1.8487 6.9458 4.0284 8.6036 5.6637 9.2647 8.0627 8.2174 3.1196 1.1672 3.8355 0.3925 -5.0574 -5.4154 0.8694 2.4648 1.0691 1.9167 -0.4917 2.1299 1.667 2.3646 1.8428 1.3486 3.0822 2.7227 3.2027 -1.3615 -0.9776 1.1541 0.0879 -2.7173 -2.3334 -3.2033 0.1551 -0.9464 -1.8469 -0.8123 -1.9138 -2.8814 -4.6338 1.0205 3.2665 2.26 0.6867 4.0846 3.3917 -0.9996 -0.3221 1.7883 -3.3701 -2.6832 0.9556 -1.0658 -0.7505 -2.7165 -2.4643 -3.2701 -3.7139 -0.9676 2.1195 -1.4504 -0.5223 -0.5014 0.7392 -0.2475 0.4097 0.6508 0.1958 -0.1682 0.4149 0.8352 0.8568 1.1034 -0.7999 -0.0784 -0.7085 -0.7144 0.536 -0.7906 0.2338 0.294 0.6176 -0.7088 -0.005 0.8086 -0.5725 -0.4097 0.4568 -0.9243 -0.785 0.0822 1.7102 0.5645 1.947 -1.2174 0.1515 -1.0577 1.0327 -1.3604 1.2867 1.1743 -1.2069 1.485 -1.0109 0.8657 -1.5988 -0.7882 -1.7915 -0.0753 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0312BBCE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.5837 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.884 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 13984954982588304993 10391435 84 18341602725418219664 10864689 126 18266172838559287560 10940486 97 18260828198484221573 11135609 99 18343021065616900262 11524674 6 17560791091992450869 117089 54 17903081367085960667 12202916 173 17988074487890756757 12522641 68 17030484363823029404 12643181 29 18337949000475277672 1361 4 18267024041095479690 14040221 299 18125716791043160478 14420673 8 18410857646567299869 14444916 359 18339368453466432441 15230672 131 18264201426874521898 15274700 232 18267877073679371086 15347590 135 11815603225618573213 15419009 47 18409727356924403507 15439362 3 17761207718917137101 15510800 12 17988935443891379094 16067689 391 17912057737909399199 17492 89 18120654888458285057 17627616 140 18046061562750939114 17909252 39 17907017631344508505 21133665 82 18199749128832118966 21307412 95 18409721838376920021 23379529 103 18338234989357277353 23559900 14 18272078422512689929 23569917 315 18340206397744972215 23572383 38 18131075900684023814 249057 3 18335136462912442317 32027 91 18342451573389693568 3383291 50 18411981365258756979 354706 109 18128230385765144635 4017518 198 18338228246965342477 4073 2 18341325661167433992 4280585 95 18335700524956067876 437795 96 18272939310231776590 44062 13 18410011074280178881 44880168 125 18129941312438525995 4625314 4 18411418385583650716 4874694 18 18269821091329084104 513202 73 18190189060830397219 54583773 228 18410864283626232980 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 638.68 19.72 6.49 1.13 39.48 7.62 -0.13 12.43 1.98 -8.85 0.58 0.22 -0.42 2.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1387.788 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.1 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 17 55 51 45 33 9 59 14 21 61 4 15 3 66 26 52 8 57 49 19 41 25 65 44 42 40 28 43 58 29 54 60 16 48 11 37 63 46 38 27 24 36 34 7 5 13 39 2 10 35 50 12 31 18 22 30 53 62 32 56 20 64 23 47 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.24 10 -0.2 11 -0.02 12 0.12 13 -0.11 14 0.36 15 0.62 16 -0.3 17 -0.15 18 -0.15 19 0.77 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 0.12 24 -0.15 25 -0.15 26 -0.18 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 0.98 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.9 6 -0.9 7 0.33 8 -0.42 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 33 anion 5 1 8 12 15 19 rings 5 7 10 16 17 18 rings 6 11 20 21 24 25 26 rings 6 23 27 28 29 30 31 rings 33 0 0 0 1 1 0 0 1 3