53301231 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 9 9 8 8 8 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 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 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 14 14 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 26 26 26 27 27 28 28 29 29 29 30 30 31 31 32 24 25 13 26 13 15 8 15 16 8 9 11 13 10 33 12 34 35 12 17 14 19 18 15 20 23 36 37 21 38 22 39 24 40 25 41 22 42 43 27 28 25 29 44 45 30 46 31 47 48 49 50 32 51 32 52 53 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 7 8 11 9 13 2 1 8 6 7 10 33 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 4.3542 4.1282 -1.3078 -0.4757 0.0268 -0.5826 0.5363 -0.2195 1.275 0.7389 1.4842 1.5786 -0.4574 1.3542 0.2234 -1.8243 0.8322 2.519 2.4996 2.2555 1.7872 2.6241 -2.9989 3.3914 3.2757 -2.3097 -3.3517 -3.7373 -3.1666 -4.4431 -4.8285 -5.1816 -1.1306 0.6464 2.194 -1.7233 -1.9918 0.1819 3.1613 2.6073 2.1722 1.8782 3.3564 -2.9316 -1.8266 -2.7872 -3.4803 -3.9456 -3.6404 -2.5539 -4.7181 -5.4034 -6.0313 2.4563 3.666 -0.9662 1.1882 1.765 -0.0795 -0.4832 -1.0683 -1.728 -2.1354 0.6388 -2.5182 0.0366 1.2986 1.0107 -0.3034 -2.7587 -3.5236 1.0672 2.3143 -3.7645 -4.1452 0.3455 2.0783 2.6942 -0.6081 1.6558 -0.3621 -1.8209 2.2585 0.2405 1.5508 -1.5924 -2.3398 -1.49 0.0969 -1.3806 -2.4836 -3.8221 0.6213 2.8323 -4.2629 -4.9337 0.1977 -0.2651 2.2189 -1.3856 -1.582 -2.1891 -2.6396 3.2786 -0.3108 2.0199 -1.8884 0.5516 -2.2882 -2.3402 2.579 1.3147 -0.9218 0.3089 -1.5093 0.7799 -0.5214 -0.2724 -1.9273 0.7107 1.6278 2.0473 2.0143 -0.1185 -1.3978 1.0708 2.1851 1.1259 1.3739 -1.0375 0.2017 -3.2453 1.6967 0.4255 -3.5393 1.0712 -0.2002 0.1227 -0.0022 -2.1658 -2.0506 3.0638 2.1684 2.8373 -0.94 -2.3833 2.0228 3.1465 1.276 -2.8406 -4.1669 2.4348 0.1676 -4.2685 -2.6233 -3.9308 1.3227 -0.9386 -0.3645 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D4FEF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.4787 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17342338052423796296 10764073 3 14132942641836992000 11421498 54 17982714562200884103 11578080 2 17677618549024218781 11582403 64 18129403603258232540 12156800 1 16557882637706188394 12788726 201 11669299953098595718 13004483 165 17324643280257742251 133893 2 18119217671762242174 13583140 156 18340497715889224673 13726171 33 17560538278139563009 13965767 371 16588307147055395753 14955137 171 18127414449780881166 15163728 17 17970376855719608205 17492 54 17059791016931334497 17980427 23 17768817459306696753 17980427 26 18335709316526990398 1813 80 17980476763305356491 18681886 176 17487911011827835276 20600515 1 17623015590429080515 21033648 29 18118986894732929264 21285901 2 15650176230935139203 22393880 68 17775013383797789689 229495 10 18337384933709268061 23419403 2 17459744822374909230 244849 19 17532635850885331231 24941158 1 17896579731407374519 25222932 49 17984142836859854135 3380486 77 17835815097029190923 394222 165 18273221875944563336 404807 78 17394991594194642919 4058900 60 18117587139490253560 4066623 53 17975686200403601325 513532 50 17095522856011501275 5895379 119 17054448240918755585 9981440 41 18262524826366105233 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.41 7.5 4.49 3.08 8.38 0.76 -2.04 -3.4 0.18 -7.24 1.31 1.69 1.14 -3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1389.06 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.9 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 27 25 24 10 20 15 11 13 16 19 22 17 21 12 26 18 2 9 23 3 4 14 8 7 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.19 10 -0.14 11 -0.14 12 -0.14 13 0.66 14 0.09 15 0.54 16 0.44 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 0.19 25 0.19 26 0.28 27 -0.15 28 -0.15 3 -0.43 30 -0.15 31 -0.15 32 -0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 6 -0.66 7 0.2 8 0.44 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 5 7 8 9 10 12 rings 6 10 12 17 18 21 22 rings 6 11 14 19 20 24 25 rings 6 23 27 28 30 31 32 rings 6 6 7 8 11 14 15 rings 32 2 2 0 0 0 0 0 1 1