91778 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 17 9 9 9 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 2 3 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 14 14 16 16 17 17 18 18 18 19 19 20 20 23 23 23 13 22 15 15 15 12 18 9 10 12 21 11 14 13 15 13 21 24 25 16 17 19 26 20 27 23 28 29 22 30 22 31 32 33 34 1 1 1 1 1 1 1 1 1 1 3 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 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 -3.205 5.9742 -4.4423 -3.4122 -3.4188 -0.5201 -0.8128 0.7361 0.1625 -2.0507 -0.4736 -0.5748 -1.8695 1.5704 -3.2945 2.2368 2.266 -0.3166 3.5985 3.6276 0.1924 4.2939 -0.2673 -1.3787 0.367 1.7087 1.761 -1.1386 0.6265 4.1045 4.1566 -0.1112 0.5419 -1.1989 -2.9436 0.5472 -0.3143 0.9191 1.4942 2.3637 0.2147 -4.1037 -0.7146 -0.3558 -1.8981 1.5918 -1.6703 -0.4088 0.4112 0.0637 -0.5858 3.7415 0.3589 -0.2903 -3.1122 0.1819 4.5095 1.9375 1.661 0.2082 -0.9528 4.1177 3.8724 0.7267 -0.4327 5.5768 4.1363 4.3781 -0.5217 0.3357 0.2265 1.6829 -0.4142 -0.4808 0.3281 -0.8957 0.0562 0.1856 -0.2661 0.711 -0.1838 0.1239 0.4151 -1.0069 1.32 -0.1988 -0.9417 1.3853 -0.6127 0.2544 -1.5024 1.3658 1.2639 -1.9465 2.2104 0.4204 0.3433 -1.8306 2.3242 -1.322 -2.1389 -2.0626 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001668200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.8417 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18342186545409484777 10498660 4 18411136918120260212 12236239 1 18040994077077785730 13140716 1 18126571356580663947 13583140 156 17240198837555667425 14178342 30 18272664449841726883 14790565 3 18341061739116037169 14955137 171 18121249629622241265 16752209 62 18269546303078837630 16945 1 18201157663778822123 20028762 73 17843968267966012943 20510252 161 18270117903523349488 20600515 1 18129959947779370692 20715895 44 17391337525738324453 2334 1 18196370540248493785 23366157 5 17682958060867142189 23402539 116 18271802471322123414 23419403 2 16046394290851287825 23557571 272 17986960841868240202 23558518 356 17827644647091556144 23559900 14 17988651783594225678 25147074 1 17983308315817572099 2748010 2 18270108149462280827 3250762 1 17690001137175024815 350125 39 18196379345490554859 59554788 170 18052553079585496423 59554788 191 18267020742566163655 77492 1 18040430036139439106 81228 2 17982992725378000810 90316 7 18335409167127578080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.49 7.91 4.5 1.17 6.95 2.98 0.1 -1.19 1.5 -2.56 -2.41 0.29 0.3 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 923.991 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.06 10 -0.33 11 0.02 12 0.54 13 0.06 14 0.05 15 1.2 16 -0.15 17 -0.15 18 0.28 19 -0.15 2 -0.18 20 -0.15 21 0.54 22 0.18 26 0.15 27 0.15 3 -0.34 30 0.15 31 0.15 4 -0.34 5 -0.34 6 -0.56 7 0.05 8 -0.56 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 6 acceptor 1 7 cation 1 8 acceptor 5 7 9 10 11 13 rings 6 14 16 17 19 20 22 rings 23 0 0 0 0 0 0 0 1 1