236330 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 17 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 9 11 6 11 24 9 11 25 7 8 9 10 22 23 12 13 14 15 16 26 17 27 19 28 20 29 18 30 18 31 32 21 33 21 34 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 6 4 7 8 9 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 -5.5396 3.0047 2.2125 0.9857 2.9179 1.0857 0.0199 1.105 2.4476 -1.3749 2.0609 1.3995 0.8287 -1.9987 -2.0159 1.4174 0.8467 1.141 -3.2908 -3.3079 -3.9454 0.1476 0.1306 0.2027 3.7953 1.603 0.5883 -1.5061 -1.5329 1.6427 0.6299 1.1535 -3.776 -3.8061 -0.0107 0.4571 3.0654 1.3428 1.9545 0.4721 0.8824 -0.994 0.9305 0.6579 2.2239 -1.9786 -1.3554 -0.5615 1.6743 -3.3222 -2.699 -3.6823 -0.769 1.4669 0.2451 0.3268 1.9393 1.3492 2.4373 -1.7239 -0.6334 -1.3565 2.6325 -4.0882 -2.9806 -4.7286 -1.7253 2.2667 0.7037 -1.8771 1.8096 0.8117 -0.1077 -0.3514 -1.3754 0.0573 -0.8953 -0.8529 0.9347 -0.8869 1.3765 -1.074 -0.1589 -0.5125 1.7508 0.8062 -0.591 0.3243 0.1083 -2.3147 -1.6585 1.4586 -0.2638 -1.9228 2.1497 -1.6257 0.0107 -1.2486 2.7772 1.0974 -0.7687 0.8662 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00039B2A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.696 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.592 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18336840748868798249 11067466 332 18187363220534182470 11578080 2 17315628491821727988 12553582 1 17687461265610858959 12596602 18 17558854977646278803 12716301 132 17899986224730839154 13140716 1 18337663234626103203 13533116 47 18337394838863532323 13583140 156 18340198614673258285 13681431 1 17976519642737301670 13878862 14 18193259812266093677 14178342 30 18263359360350433391 14223421 5 18335699412833572061 14787075 74 18043254539967516746 14863182 85 18042419065706628927 14955137 171 18270112405981073810 15209289 33 18410854391055942604 15338160 23 17043153434534454896 16945 1 18343014488903696628 17134984 74 17908952708450827079 18981168 100 13469538136774909199 201361 129 18341897376700635165 20559304 39 18269269080351001105 20567600 347 18334574684957013739 20600515 1 17326316741413194630 20645477 70 18262227825589118607 21120745 212 17476931151722816646 21421861 104 18265337200931991425 21524375 3 18338226189069222286 21731228 192 18194385913043914104 21731516 1 17682395849895931071 2255824 54 18261398823147808246 22956985 138 17605257519910972218 23419403 2 17248701288128101274 23557571 272 17329410767424627618 23558518 356 17693927901241129981 23559900 14 18040997277028693069 238 59 18334870415040826115 3052486 1 16300098902511451715 31174 14 18338230454230255631 427121 178 18336546143601946881 458136 41 18334864934520027413 57003041 12 18127686252396029041 633830 44 18129942415717451141 6442390 28 18194690490786898827 7097593 13 18124591990536434835 7364860 26 18340763741367671535 81228 2 17397530383035990654 8509985 295 17766280873682545457 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 412.34 6.45 3.72 1.53 10.8 1.93 0.18 -0.98 0.5 -4.15 1.52 -0.87 -0.1 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 896.679 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 225.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 7 2 6 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 -0.14 11 0.69 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.18 24 0.37 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.73 5 -0.49 6 0.5 7 0.14 8 -0.14 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 4 5 6 9 11 rings 6 10 14 15 19 20 21 rings 6 8 12 13 16 17 18 rings 21 1 0 1 0 0 0 0 1 5