45505007 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 9 8 8 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 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 13 13 14 15 16 16 17 17 18 19 20 20 21 22 22 23 23 24 24 25 19 12 15 7 12 26 8 15 29 18 25 8 9 10 13 27 14 28 12 16 17 14 30 31 18 19 32 20 33 22 21 21 34 35 23 36 24 37 25 38 39 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 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 -2.546 -3.311 3.9409 -1.196 1.6286 2.1847 -0.3146 1.0685 -0.8499 1.9162 -3.2321 -2.5979 -0.0021 1.3809 2.9849 -2.5716 -4.5008 3.2684 -3.1796 -5.1088 -4.4483 4.5766 4.7857 3.6959 2.4272 -0.7375 -1.9048 2.9949 0.9832 -0.4174 2.0396 -1.6007 -5.0313 -6.096 -4.9213 5.4286 5.7961 3.8352 1.5438 3.648 -2.122 -1.1764 -1.1058 -0.7553 1.8568 -2.2145 -2.035 -3.5016 -3.1425 0.2019 -1.1056 -4.609 -4.4296 -0.4096 1.3202 0.3379 1.0491 2.5744 1.5922 2.7104 1.506 2.8801 3.7434 3.1864 -0.2077 -3.7301 -3.0965 0.0261 -5.6118 -5.2931 1.2609 -0.5189 1.6986 3.687 0.8352 3.2781 4.818 3.8161 -0.8936 -0.0199 -0.0046 -0.0157 0.0388 0.0991 -0.042 -0.0134 -0.0954 -0.0383 0.0503 -0.0061 -0.1199 -0.0917 0.0403 -0.4585 0.6141 0.0742 -0.4037 0.6691 0.1599 0.0786 0.1109 0.1374 0.1301 0.0641 -0.1267 -0.0129 0.065 -0.1624 -0.1099 -0.9413 1.0214 1.1092 0.2025 0.0584 0.1156 0.1628 0.1496 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02B659EF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.8082 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18191577769238183259 10411042 1 17546448877626116339 10670039 82 18118131487972127596 10871710 139 18196931287274335943 10937287 8 18411418453031269067 11135609 187 18265879411285165677 11211813 163 17974309887187646828 11513181 2 18201161052429281414 12107183 9 18336531812382523656 12173636 292 18194963169644603502 12403260 363 18339343262687149782 12769317 202 18341605962953148577 12788726 201 17908969242930242247 12925494 130 18050288064474680193 12978246 48 18409443708863442528 13590594 115 17330567440281432066 138480 1 17906734700273169802 14251764 75 18342471343424987089 14466204 15 18265606598893227770 14790565 3 18411423946347558544 15081414 286 17981328880722271598 151778 21 18410856533907318577 15320467 1 17978510059120862385 15400415 2 18411136969650617385 18785283 64 18265333906655333763 19930381 70 18337953368647240113 20101258 96 17111295667775829930 20621476 13 17976531720027329333 21133410 127 18041000583679914676 21860390 5 17911796864814075311 23227448 37 18412825776955496261 23559900 14 18050002195502896891 23845131 108 18334858333709824763 245318 6 17896897631727890661 325973 47 17545597851346977421 474 4 18340768135462269283 5048184 11 18339926020929208256 5081480 168 17127365734252692462 6287921 2 18334304145104117461 6371009 1 18267279071573628266 653340 110 17692523834068431368 6700243 42 16828729950219195812 7808743 9 18194681699310876728 9777508 108 18124871524167407016 9981440 41 18337106864725986787 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.53 10.04 6.78 0.67 1.69 4.03 0 -11.9 1.11 -2.44 -0.46 0.26 -0.16 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1050.961 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.4 Conformer RMSD 7 2010.05.05 0.8 Diverse Conformer ID List 6 2012.02.08 1 65 68 72 7 61 54 56 53 4 64 6 60 66 74 8 73 2 71 57 16 40 39 5 69 36 46 70 44 3 55 9 35 59 33 67 48 41 51 27 23 47 43 63 28 45 52 34 62 24 17 29 50 32 26 22 38 14 58 31 21 20 42 10 30 11 15 12 18 49 25 37 19 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.19 10 -0.15 11 0.09 12 0.54 13 -0.15 14 -0.15 15 0.54 16 -0.15 17 -0.15 18 0.4 19 0.19 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.37 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 5 -0.55 6 -0.62 7 0.12 8 0.12 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 11 16 17 19 20 21 rings 6 6 18 22 23 24 25 rings 6 7 8 9 10 13 14 rings 25 0 0 0 0 0 0 0 1 4