7997655 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 16 8 8 7 7 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 2 -1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 22 22 22 23 23 23 24 24 25 8 13 21 21 12 22 23 8 14 7 8 9 11 26 27 10 28 15 16 21 29 30 17 18 14 19 20 17 31 18 32 33 34 24 35 25 36 37 38 39 40 41 42 25 43 44 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 7 8 9 10 28 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 -2.9394 -0.0248 0.9545 5.9639 -2.5319 -0.5392 0.0465 -1.9606 0.312 1.7814 -0.3001 4.5541 -4.3195 -3.9015 2.4588 2.4667 3.853 3.8609 -5.6745 -4.8762 0.2675 6.6742 6.72 -6.6186 -6.2269 -0.3019 1.1364 -0.0783 0.0768 -1.3856 1.9238 1.9377 4.3623 4.3752 -5.9877 -4.5813 6.196 7.7023 6.7267 7.7589 6.7386 6.3029 -7.6728 -6.9755 -0.6351 -4.6927 -3.8623 0.8917 1.1415 0.0515 -1.3134 0.2845 1.0653 1.0204 -2.3952 0.9355 0.1749 1.093 0.6679 1.3312 0.6253 1.2884 0.0096 1.8722 -3.7885 -0.0289 1.7571 0.793 1.7129 -1.6153 -1.2833 2.0503 -2.0934 -2.5098 0.426 1.6049 0.358 1.5237 -0.7066 2.5937 -1.0148 -0.1836 0.3609 1.853 1.3525 2.7702 0.6808 2.3135 -1.2054 0.9873 -0.902 0.0232 0.6192 -0.2271 -0.5753 -0.1677 0.0535 0.0459 0.4482 0.0309 -0.5635 0.4045 1.2038 -1.1194 1.1962 -1.1269 -0.8928 1.0648 0.1568 0.8883 -0.8601 -0.2244 0.742 -1.5716 -0.6794 0.3075 1.4341 0.545 2.1185 -2.0286 2.1177 -2.0543 -1.6464 1.8215 0.9039 0.5421 1.9102 -0.5248 -1.8776 -0.8836 -0.4643 1.2514 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007A08D700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.2333 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.724 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17760645863066935949 11036077 3 18410292510180333566 12236239 1 18260828219858583896 12516196 113 13334735730202402157 12549972 3 17843112873588082674 12597179 24 18187090546304768675 12788726 201 17761774365987652343 13533116 47 18130788911417418126 13540713 5 17986104103567719785 13968360 50 18334851693579374743 15183329 4 16988851557451567360 15849732 13 17894631470144492668 15927050 60 18411699902566380038 18681886 176 18336260262158050305 19311894 1 17338980259703774551 20554085 129 18059562577559659858 20681677 155 18337952411169921184 21033650 10 17558021452789625484 21054139 6 18343012333610913887 21360443 120 18408042897101315342 21424621 283 18342738533197818904 22224240 67 18411134749478488145 22956985 138 17900253105124822602 23402539 116 18131066056286931516 23559900 14 16415473869990931497 23569917 315 18410295826043669255 23598288 3 17753344354565968746 249057 3 18335142021169478460 3411729 13 18340488842386869583 4073 2 18196930183879171528 474 4 18409169900756230613 5385378 56 18339647724539201891 5758199 1 18342460335449765169 59755656 215 17703793600007477876 59755656 520 18410287042755459935 633830 44 18059845212325655309 6376802 90 17822568297603124767 6898599 12 17975707391850633948 7226269 152 18060423525298031816 7495541 125 11023811912680976437 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.64 16.14 3.46 1.18 2.67 7.09 0.01 -12.45 -0.34 0.37 -0.53 0.28 -0.09 -1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1056.63 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 10 21 19 2 18 11 12 20 17 14 5 6 8 16 3 7 15 4 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.08 10 0.03 11 -0.11 12 0.1 13 0.04 14 0.23 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 0.91 22 0.37 23 0.37 24 -0.15 25 -0.15 28 0.15 3 -0.9 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.84 43 0.15 44 0.15 5 -0.57 6 -0.09 7 0.14 8 0.33 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 21 anion 5 1 5 8 13 14 rings 6 10 12 15 16 17 18 rings 6 13 14 19 20 24 25 rings 25 0 0 0 1 1 0 0 1 1