54759170 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 8 7 7 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 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 12 12 13 14 14 15 15 15 16 16 17 17 18 11 4 6 9 10 17 5 8 7 10 7 11 19 12 20 13 21 14 15 13 22 23 16 24 25 26 27 18 28 18 29 30 2 1 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 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 -3.9831 -1.6259 2.5031 -0.2819 0.4717 -1.7085 -0.429 0.0253 -2.6642 1.9071 -2.9302 -0.9753 -2.3695 2.5956 -3.0103 3.9852 3.855 4.6347 -0.169 1.0582 -3.6905 -0.7638 -3.141 2.0846 -2.4921 -2.556 -4.058 4.5612 4.3128 5.7169 1.171 -0.4581 -0.3529 -0.8166 0.3325 0.9094 1.42 -2.2015 -1.3858 0.3499 1.654 -3.0993 -2.6897 1.0548 3.096 1.0375 -0.3467 0.3257 2.4654 -2.5303 -1.0468 -4.1578 -3.446 1.6069 3.7635 3.1541 3.3998 1.577 -0.9168 0.2981 -0.6595 0.0422 -1.0138 0.0819 -0.0274 -0.0919 -0.1368 0.2181 0.1298 -0.0247 -0.1673 0.3025 0.2581 0.9495 0.3554 0.9054 -1.0243 -0.0972 -0.2405 0.2577 0.108 0.4086 0.3362 1.7318 -0.3376 1.3482 0.4338 1.6513 -1.826 -0.1509 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.05 03438F0200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.5943 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.547 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18268970125722793960 10411042 1 17833271204621397659 10608611 8 18271804678951183184 12173636 292 18410007706735818213 12236239 1 17313382353254901188 12500047 106 18410572873219132244 12532896 13 18339079289706776095 12553582 1 17833282186783786062 12730499 353 18048885091979759409 12788726 201 17972044892241871138 13140716 1 17975421531316596995 13464514 151 17984709908873376061 13544592 145 18270973319422017414 14178342 30 18334563677483153370 15042514 8 18263369260134578043 15219456 202 18131351946985316248 15375358 24 18201996638574926624 15885798 251 17975704097241666827 16752209 62 18262227932298811755 16945 1 18263928902583048203 1741750 31 18410572847006281873 18186145 218 18130515141068841088 19049666 15 18272938210983054306 19141452 34 17915188042511736151 19591789 44 18121783824548049991 200 152 16343982494576730708 20510252 161 18342176717041501505 20524608 308 18411982481042775586 20645477 56 18410014338117934512 20645477 70 16988849333127805772 20871999 31 18335993064084596196 21524375 3 18188487952384006867 22182313 1 18265070071568256519 22943178 12 18202284736396326568 2334 1 18336265656800263803 23402539 116 18270110357434609023 23419403 2 17200783682468147083 23526113 38 17775001263278137712 23557571 272 18268999842132080604 23558518 356 18116434936802633800 23559900 14 18342179934821228150 23845131 108 18122078503151359545 25 1 18127974109346033940 2748010 2 18264502706182655119 3071541 12 17762900961784100411 3091708 16 9199156917209680907 43471831 8 18260824890990086466 458136 41 18049174267378605553 495365 180 17417233369739727362 5104073 3 18412259567354078000 559249 180 18334008359977234954 58779409 54 18338225089805936855 6049 1 18059022803619149296 633830 44 18057318396923602965 7364860 26 17763180237579358455 77492 1 17240760726900073382 81228 2 18190462847050399251 84936 182 17838330783543757601 9709674 26 18272090526215001422 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.6 7.3 3.11 0.85 5.97 0.98 0.01 -2.95 0.41 -4.1 -0.49 0.56 -0.07 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 786.679 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.3 Conformer RMSD 7 2012.01.05 0.6 Diverse Conformer ID List 6 2012.01.05 1 5 10 11 3 7 8 6 4 2 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 0.36 11 0.59 12 -0.15 13 -0.15 14 -0.15 15 0.06 16 -0.15 17 0.16 18 -0.15 19 0.15 2 0.33 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 4 -0.2 5 -0.05 6 -0.24 7 -0.15 8 -0.11 9 -0.18 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 6 1 1 acceptor 1 2 cation 1 3 acceptor 5 2 4 5 6 7 rings 6 2 4 8 9 12 13 rings 6 3 10 14 16 17 18 rings 18 0 0 0 0 0 0 0 1 2