53239944 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 7 7 7 7 7 7 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 2 2 2 3 3 4 4 5 5 5 6 7 7 8 8 8 9 10 11 11 12 14 14 15 15 16 17 17 18 19 20 20 21 21 22 22 22 23 23 24 24 25 26 16 22 10 12 28 9 19 13 19 6 13 34 20 25 26 9 11 12 10 13 14 15 27 16 29 17 30 18 18 31 32 33 21 35 23 24 36 37 38 25 39 26 40 41 42 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 6 -1 5 20 21 35 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 -6.5381 -0.5778 -1.432 0.9976 2.1919 3.375 8.397 -2.4892 -1.4145 -0.2335 -3.9027 -1.9431 0.9881 -4.5403 -4.6403 -5.9154 -6.0154 -6.6529 -0.197 4.3944 5.776 -7.9461 6.8447 6.0163 8.1243 7.333 -2.3957 0.0729 -3.9772 -4.1622 -6.5887 -7.7227 -0.1558 2.1455 4.2764 -8.1913 -8.4861 -8.2752 6.6956 5.2175 8.992 7.5742 1.5645 -1.8615 1.3497 1.3001 -0.6384 -0.0163 0.7 -0.8143 0.0708 -0.6041 -0.6164 -1.9994 0.0256 0.3905 -1.4311 0.5829 -1.239 -0.2319 1.8765 -0.7507 -0.2506 1.7043 -1.0725 1.046 -0.5543 1.4694 -2.9326 -2.5805 1.0309 -2.2187 -1.8732 -0.1377 2.8997 -1.5945 -1.7903 1.9802 0.8105 2.5306 -2.0889 1.7255 -1.1546 2.4719 1.1597 0.4593 -0.7103 -0.5751 0.1639 0.0025 -0.0002 -0.002 -0.2604 0.0342 -0.1391 0.441 -0.1277 0.5859 -0.9982 0.4516 -1.1323 -0.4075 -0.8354 0.3099 0.2012 0.9751 0.5417 -0.2399 0.4244 -0.3222 0.7488 0.7441 1.2617 -1.5761 -1.8023 -0.5597 -1.1927 0.4975 0.6693 -0.0562 1.3055 1.6137 0.8899 -0.5167 0.6775 -0.6604 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C608800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.6747 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.128 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18046621209905586142 10299344 5 18412543219615410706 10906281 52 18335435576791823382 10968037 39 18186798101865214070 11135926 11 17822284673961955779 11315181 36 18412261762224835639 11524674 6 16702018716555974022 11991303 11 14548445990093559516 12091667 2 15647049374563265575 12236239 1 18343301462024225155 12516196 113 18272929445160538016 13533116 47 17385711462689079506 14251764 18 18411418427261452294 14251764 46 18201999932250405334 14394314 77 18335985277293713689 14849402 71 18337676424734887409 15131766 46 16269366483632875712 15183329 4 18261384564020116986 15276724 80 18333725810878723604 15419008 47 15626220204442466386 15461852 350 16988554724441842637 15849732 13 16732982037667280718 16989713 51 16772940558469841503 18006028 8 18411133654124573780 195137 175 18342742926722320689 21236236 1 18334572404487829925 21304253 13 18412545422412206168 22224240 67 17846212281066592102 23522609 53 18266481904380423940 23559900 14 18190455146511894296 335352 9 18333729151951660719 397830 11 15503237724220574492 4073 2 17895196675319968826 4325135 7 18333448760255956020 4339292 15 15912750805154524191 5758199 1 18407760330722695043 6328613 192 18337675316358576720 6691757 9 17703794730823676887 7226269 152 18343303643925777097 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.31 25.46 1.79 0.9 25.88 0.16 -0.02 5.57 3.44 -1.28 0.01 -1.07 0.08 -2.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1107.148 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.7 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 66 32 55 64 24 70 40 58 11 3 9 60 42 44 31 35 8 69 27 15 36 50 61 4 57 56 62 49 2 54 33 19 13 7 63 39 65 29 52 17 38 20 67 14 51 12 21 30 45 34 43 41 5 10 28 26 53 23 16 59 68 6 37 48 18 22 46 25 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 10 -0.15 11 0.05 12 -0.3 13 0.41 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.47 2 0.03 20 0.3 21 0.09 22 0.28 23 -0.15 24 -0.15 25 0.16 26 0.16 27 0.15 28 0.27 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.06 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 5 -0.46 6 -0.49 7 -0.62 8 -0.05 9 0.26 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 cation 1 2 donor 1 5 donor 1 6 acceptor 1 7 acceptor 3 3 4 19 cation 3 4 5 13 cation 5 2 8 9 10 12 rings 6 11 14 15 16 17 18 rings 6 3 4 9 10 13 19 rings 6 7 21 23 24 25 26 rings 26 0 0 0 1 0 1 0 1 8