60193948 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 9 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 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 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 15 15 16 17 17 17 18 18 18 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 30 31 31 32 32 33 33 34 35 35 35 30 16 20 60 29 35 9 10 16 11 13 18 14 19 44 9 10 11 12 38 39 36 37 40 41 14 15 14 20 42 19 25 17 21 22 43 27 45 46 26 47 48 24 49 50 23 51 52 24 55 56 53 54 28 57 29 58 30 31 29 59 32 33 61 34 62 34 63 64 65 66 67 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 13 6 14 20 42 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 4.2703 -3.5815 3.4093 -2.3436 -2.2051 2.1097 1.1742 -0.4104 -0.9153 -1.7776 0.759 -0.1097 2.3455 1.1652 -0.9176 -3.4042 -4.523 2.4301 -0.0822 2.6776 -5.8665 -4.6184 -6.0459 -6.4642 -2.2607 -0.5316 3.9138 -2.7211 -1.8684 4.7643 4.4374 6.1385 5.8118 6.6623 -1.4219 -2.3509 -1.7723 -0.4726 -0.9464 0.6763 0.6702 3.2103 -4.3801 1.9791 1.9033 2.1001 3.3197 1.7835 -5.8014 -6.514 -4.4035 -3.9061 -7.5507 -6.0331 -6.1091 -6.6894 -2.9466 0.1807 -3.7589 3.6195 3.7874 6.8004 6.2196 7.7323 -1.0609 -0.6027 -1.9671 -3.039 -2.2567 1.7242 5.6875 -1.5474 -1.0826 2.5431 -0.7808 -1.3731 -1.1534 -1.5499 0.7473 0.3529 1.1857 1.8571 -1.9537 -2.0003 -1.4156 2.9796 0.5254 -1.747 -3.3956 -3.8689 -3.1325 2.0493 4.2774 -1.3897 3.3423 4.4384 -2.2163 -0.5373 -2.1904 -0.5113 -1.338 6.7693 -0.3301 -1.9949 -2.3254 -0.6937 -1.4472 -2.6283 0.7233 -1.2344 3.141 -0.7627 -2.4377 -0.2898 0.566 -1.1888 -1.1719 -3.367 -4.0962 -3.1016 -3.6144 -4.9553 -3.5758 1.2124 5.0883 3.4837 1.8168 0.1135 -2.8341 0.1528 -1.3178 6.8829 6.681 7.6859 0.8105 -1.8923 2.7199 -0.7348 -0.1963 0.7821 0.5475 0.5078 -0.8326 1.1304 1.1755 0.4414 1.0824 0.703 0.0957 -0.7134 0.2821 -0.6048 0.1775 2.5691 -0.4037 0.9097 0.6575 -0.6023 -0.2878 -0.0949 -0.8592 -0.5628 -0.4659 -0.1252 -1.8311 -0.3629 -2.069 -1.335 -0.6182 1.564 1.831 -1.1394 -1.6894 2.266 0.9896 0.5174 1.0508 0.6764 -1.3118 -0.836 2.9212 3.201 -1.3429 0.2708 1.9834 0.4572 -0.7236 -1.4874 0.5471 1.4957 -0.3735 -0.0063 -0.8549 3.6647 -2.4098 0.2088 -2.8254 -1.52 0.4097 -1.3399 -0.8668 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C9C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.5816 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.152 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 17102566584981841011 10258939 38 18413100680859591418 10411042 1 18410295847807902367 11062273 19 17688586491661107533 11297750 10 18272646853487185984 11331351 85 18059014007795172017 11386260 185 18195512904990756367 11445158 3 17060622222078249332 11991303 11 17972879151237627693 12788726 201 18333731282266437171 13540713 4 18129924716542047672 13590594 115 18337122228351336553 13617811 41 18192997234733651740 13673619 4 17917439739214180930 13690498 29 18343587317793848646 13757389 114 18048608023133112428 13785724 45 18339083808603267051 14068700 675 18333737935302199646 14114206 34 17749111080338302089 14114211 80 17619637877808826072 14294032 229 18123203311160737560 14556957 393 18189641430692537646 14790565 3 17546166307812585864 14918310 93 17702121329216680452 15081414 286 18194678400802178497 15198563 99 18410863131340998405 15219462 58 18124002708149590974 15324884 4 17773289298315421552 15420108 30 16973343242073381064 15444296 8 18341898485155464119 15664445 248 18050290567886309772 15775530 1 18058145311635734928 15876981 60 18261125053869980359 16087824 20 18265618681354129953 16090146 7 17119170928711050762 17492 89 18196098746825544102 1813 80 18272381905049082719 18365409 1 18191592939241702813 19301676 85 16613093166523424758 19319366 153 17044286472681788941 21049683 271 18199760305038564778 21120745 212 18335991891268776861 21365058 113 18266188403742522615 21639891 77 18129942261535887394 22182313 1 18130205113339210530 24180151 214 17240771717615935082 24180151 248 18341898549754617492 24771750 20 17107074625378151973 255183 451 18269840990071250991 3103668 31 18335416812976675181 3388396 114 17973192748634026772 4066623 53 18410012182250171836 4144715 1 18045220694892303347 57527585 21 17391684065426848324 5969126 39 18412546500822998510 6058803 2 17970636182346369842 6700243 42 17913525409067661260 70251023 43 18337678619198567810 9658208 31 18053086338113775488 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.46 13.45 7.42 1.67 3.18 15.52 0.54 -20.76 -4.69 -9.77 -1.51 2.04 -0.16 1.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1497.593 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 9 36 43 33 34 12 14 46 45 49 11 10 3 38 41 40 31 22 37 42 32 5 28 19 18 27 21 50 23 8 15 20 48 30 13 24 4 17 16 35 7 29 2 26 25 47 6 39 44 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 0.45 14 -0.33 16 0.57 17 0.06 18 0.41 19 -0.15 2 -0.57 20 0.28 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.68 30 0.19 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 4 -0.36 44 0.27 5 -0.51 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 7 0.03 8 0.16 9 0.22 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 17 21 22 23 24 rings 5 7 12 14 15 19 rings 6 15 19 25 26 28 29 rings 6 27 30 31 32 33 34 rings 6 6 8 11 12 13 14 rings 35 1 1 0 0 0 0 0 1 1