5317284 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 8 8 8 8 8 8 8 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 2 3 3 4 4 5 6 6 7 7 8 8 8 9 10 10 11 12 13 13 14 15 15 16 18 18 19 19 20 21 21 23 23 23 9 10 16 23 11 29 17 30 12 20 34 22 35 9 11 12 15 13 14 16 14 18 19 24 17 25 17 20 26 21 27 22 22 28 31 32 33 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 2 1 2 1 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 0.2658 -5.254 -3.8504 -3.9258 -1.4951 4.892 6.5845 -1.7687 -1.1022 1.0156 -3.1647 -0.9766 2.475 0.4912 -1.83 -3.8902 -3.2245 3.0084 3.329 4.387 4.7074 5.2364 -5.9102 1.0791 -1.3135 2.3644 2.955 5.3579 -3.2405 -4.8743 -5.6559 -6.9896 -5.6421 5.8604 7.0113 0.6149 0.402 -1.9161 2.8066 -3.0288 2.2867 0.3011 -0.7022 0.5117 -0.5393 -0.7477 -1.9298 -0.3156 -1.7655 1.6904 0.4329 1.6493 0.8925 -1.3111 1.1037 -1.1 0.1074 0.5569 -2.6644 2.6389 1.6793 -2.2563 -1.8825 -2.6606 2.5928 -0.2699 0.5451 1.511 2.2596 -0.4939 -0.186 -0.2017 0.1218 -0.5136 0.2855 0.8368 -0.1213 -0.0248 -0.1826 -0.0172 -0.0302 0.1453 -0.0427 0.137 -0.3475 -0.1949 -0.3533 0.4132 -0.524 0.3881 -0.5492 -0.093 1.0541 0.2811 -0.4709 0.8001 -0.9087 -0.9309 0.235 -0.5386 1.7248 0.88 1.5188 0.7467 -0.4843 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005122A400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.7323 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187086177990439576 10319926 262 18337938074753736650 10411042 1 17832146396111196843 11578080 2 13900535562076242521 11595378 159 17458330919410195216 12107183 9 17685201782174008610 12236239 1 17167864149265232972 12390115 104 18270131089099380257 12403259 415 18409727326880991157 12596602 18 16298394586268095952 12916748 109 18335425638163315848 13140716 1 18045792431757455107 13402501 40 18413106165084330952 13544592 145 18341059510597157718 14341114 176 18411705369874299852 14790565 3 18340774719747724617 15042514 8 18190185766411295003 15196674 1 18411699915234062006 17844677 252 18412269441046410952 200 152 17132396107640375918 20510252 161 18413389843262785001 20645477 56 18408886234818658758 20645477 70 17417819392442488942 21033648 29 18339067225038828945 21065198 57 18410854391425311478 21236236 1 18341612663777766135 21267235 1 18335993003369530271 21279426 13 18196373619966866166 21315764 268 18335132090334723436 221357 26 18130785629403404336 22224240 67 18410018724286814059 23227448 37 18340483473382078014 23402539 116 18411976992159104127 23557571 272 18341056297897946294 23559900 14 18342455959210126826 3004659 81 18262803957166747894 335352 9 18410293618286898278 34797466 226 17917719010846068044 350125 39 18409172129317119813 3545911 37 18411983555290949828 4073 2 18260271889003530674 4214541 1 18410855464882110516 495365 180 17632566172431029354 5104073 3 18116154355490201809 542803 24 17704354355300902912 59755656 520 18187361034623357570 633830 44 18199458875063749981 9709674 26 18341335560930044014 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.24 13.28 2.42 0.74 6.27 0.24 -0.05 -4.7 -1.05 -1.13 -0.07 -0.11 -0.11 1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 963.504 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 3 2 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.16 10 0.05 11 0.08 12 0.47 13 0.03 14 -0.14 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 30 0.45 34 0.45 35 0.45 4 -0.53 5 -0.57 6 -0.53 7 -0.53 8 0.09 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 6 1 8 9 10 12 14 rings 6 13 18 19 20 21 22 rings 6 8 9 11 15 16 17 rings 23 0 0 0 0 0 0 0 1 162