9821465 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 68 69 70 71 72 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 25 72 3 4 7 10 5 8 29 6 9 30 6 31 32 33 34 11 35 36 13 14 37 12 15 38 39 40 12 41 42 43 44 16 45 46 47 48 49 18 50 17 51 52 19 53 54 20 55 22 23 56 21 24 25 57 58 59 60 61 62 63 64 26 28 27 65 27 66 67 68 69 70 71 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 3 4 7 10 3 1 3 2 5 8 29 3 1 4 2 6 9 30 3 1 8 3 13 14 37 3 1 25 1 27 21 65 2 1 9 4 12 15 50 18 2 1 18 15 55 20 21 24 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 68 69 70 71 72 8.1913 -1.1773 -2.5625 -0.2352 -2.4113 -0.9221 -0.9657 -3.7628 1.188 -0.9738 0.5044 1.3726 -5.099 -3.8112 2.2343 -5.4782 -6.8477 3.6013 -7.1962 4.6483 6.0653 -6.1545 -7.3376 4.5053 6.8285 5.2903 6.7433 3.762 -2.6975 -0.2466 -2.7297 -3.0159 -0.5375 -0.7622 -1.3418 -1.5336 -3.6798 0.0961 -1.4168 -1.3434 0.5873 0.8737 2.3857 1.0804 -5.9012 -5.0918 -4.8084 -3.1396 -3.6152 1.9945 -4.7101 -5.4693 -7.6243 -6.8632 3.8412 -8.1625 6.5878 6.0968 -5.2036 -6.5178 -5.9633 -6.381 -7.7348 -8.0333 6.4241 5.2742 4.8101 7.2846 7.258 3.6881 3.2477 8.2126 0.0258 -1.1843 -0.7418 -0.4424 -0.7877 -0.5773 -2.7204 -1.5401 -0.9479 -0.6895 -3.1274 -2.4428 -1.0129 -1.5211 -0.1115 0.4201 0.8584 -0.5621 2.321 0.2742 -0.2316 3.3099 2.4814 1.7273 0.432 2.428 1.9569 2.4058 0.3144 0.6271 -1.7527 -0.0126 -1.4195 0.325 -3.1179 -3.2315 -2.5856 -0.5801 0.2988 -1.3751 -4.2151 -2.8847 -2.8103 -2.8073 -1.6855 -1.0884 -1.8185 -2.2614 -0.5317 0.9398 1.0964 0.5025 0.1933 0.7381 -1.6161 2.5516 -0.0416 -1.3209 3.2417 4.3371 3.1451 2.3835 3.4748 1.7425 0.1019 3.5158 2.229 2.3034 2.4106 3.4879 1.9285 -0.9434 0.8266 0.3717 -0.1681 -0.612 -1.6941 -1.9813 0.3072 0.3238 -0.5905 1.8149 0.4343 -0.6185 -0.2387 1.8565 -0.5111 0.1583 -0.3701 -0.4468 -0.0313 -0.3673 -0.2584 -0.557 1.4848 -0.338 0.8907 0.7451 0.7956 -1.2264 0.1049 -0.3521 -2.1059 -2.1776 -2.5671 -2.5827 -0.6438 1.0917 0.0012 2.0314 1.9783 2.5786 0.3232 1.4382 -0.467 -1.6117 0.0937 -1.3329 2.2049 2.2939 2.2794 -0.4212 -0.2259 1.2488 0.0276 -1.4608 -0.4628 -0.4968 -1.2063 -0.1261 -0.0196 -0.4401 -1.6225 2.0073 1.7222 1.8961 1.8555 0.6063 1.7122 -0.0949 1.6512 -1.1752 -2.054 0.9027 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095DD1900000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.1707 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 10231751214793919374 10554248 39 16558199197927622108 10906281 52 17459209463423390135 11456790 92 18409162217149623968 117089 54 10302651019595692605 12236239 1 17775568671481848686 12422481 6 17094963247421291463 125118 31 18411138065346474688 13167372 99 18409729577718089436 13540713 4 15938359353977908215 13540713 5 14906518281761534375 1361 4 9222964663824354348 13685833 64 7997973474708835222 13690498 29 17202469174197262063 13911987 19 16845573094130686239 13914758 101 18411418410445606194 14251764 30 9223237338391171105 14556957 393 16056891234241943457 15352257 5 8286201656290916889 15840311 113 18339649919758074805 16994733 274 18202274814494378499 18335252 98 8574709109725801292 19302320 297 18187373133604499805 19438510 23 18261115137022465891 20105231 36 13912323461293355536 20511986 3 17560792286673470094 20554085 129 17917698107446408658 20715895 44 18411984676198338272 21033648 29 18339629144880223792 21130935 74 18260827142164898922 21150785 3 12247679387578626328 21267235 1 9511455637517028135 21298829 104 18412263947577602036 21403212 168 18412258429288353858 21424621 283 18408886222413830899 21774942 28 17917435267768247096 21781055 127 17968674709368096334 21859007 373 18335417942083335220 22122407 14 18339932605356854801 23522609 53 16878812476698421316 255183 451 10015568507501559291 2748736 6 18411416228671220133 2838139 119 18343579664193872901 312425 54 17603865624073157370 3633792 109 18059580148856799790 4093350 32 18339923714917275546 465052 167 11674873394999275370 474113 269 12469217834757245473 5104073 3 17967254187452928835 5385378 56 18114177489344662642 563151 248 15140688003136617977 57724786 102 17968940941432416860 636775 72 18411979191356971985 9896288 288 13479675509777073351 999808 66 7925911487367931881 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.36 21.32 3.35 1.43 2.7 1.01 0.08 20.83 5.45 -2.8 0.32 -0.68 -0.05 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1167.247 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 8 92 36 74 72 35 11 53 2 90 93 88 54 17 10 79 84 65 77 42 71 63 14 56 50 33 12 13 76 29 23 86 46 69 26 70 44 41 60 49 91 28 83 82 94 32 31 85 43 61 40 20 81 15 62 39 55 80 45 47 48 25 24 89 21 38 68 75 57 87 3 7 4 22 37 95 96 64 67 30 6 27 9 52 19 16 98 18 34 97 78 99 5 59 51 1 73 66 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 12 0.14 15 -0.15 18 -0.15 20 -0.14 21 0.14 24 -0.14 25 0.28 26 0.14 28 -0.3 4 0.14 50 0.15 55 0.15 70 0.15 71 0.15 72 0.4 9 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 3 19 22 23 hydrophobe 5 2 3 4 5 6 rings 5 8 13 16 17 19 hydrophobe 6 2 4 7 9 11 12 rings 6 20 21 24 25 26 27 rings 28 5 1 4 2 2 0 0 1 1