19630018 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 45 46 47 48 49 8 8 8 7 7 7 7 6 6 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 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 15 17 17 18 18 19 19 19 20 20 21 22 23 23 23 25 25 26 26 27 27 27 28 29 20 27 16 24 9 16 34 6 14 24 42 28 29 10 11 14 12 13 12 30 13 31 32 33 19 16 17 18 21 35 22 36 37 38 39 21 22 40 41 24 25 26 28 43 29 44 45 46 47 48 49 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 5 -1 6 14 19 8 2 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 45 46 47 48 49 9.3056 3.9505 -5.1167 3.094 -3.2911 -4.622 -9.621 -1.0257 1.7206 -0.5298 -0.1485 0.8434 1.2247 -2.4573 5.4915 4.1319 5.74 6.4963 -2.9482 8.0497 7.0278 7.7841 -6.9254 -5.4757 -7.8307 -7.3192 10.3026 -9.17 -8.6813 -1.1919 -0.5026 1.2158 1.8317 3.3423 4.9881 6.3037 -3.7054 -3.3772 -2.1504 7.2313 8.5301 -4.9417 -7.5368 -6.6414 11.2389 10.4764 10.0678 -9.9402 -9.0653 -1.3282 2.0213 -2.0109 -0.0972 -0.1007 0.134 0.0394 0.6131 0.1401 -0.6756 1.6652 -0.9121 1.4287 0.8593 0.258 0.8231 -0.8603 0.8555 2.2323 -0.8051 -1.3954 0.3204 -0.5654 -0.8905 -1.5785 0.7391 -0.6763 -1.2236 0.9903 -1.5107 2.6746 -1.9211 2.296 -1.0758 -1.3283 1.7296 2.1064 2.775 2.8309 -2.2669 0.8275 1.0423 -2.6109 1.5601 -1.2247 0.3498 -0.7242 -1.9707 1.9951 -0.0492 0.3044 0.6168 -0.1527 -0.0724 -0.1017 0.1743 -0.3472 -0.2176 -0.5449 -0.0846 -0.48 -0.0199 -0.4158 0.0586 0.0985 -0.7212 0.8024 -0.888 -0.0146 -0.7579 0.7656 0.2322 0.2635 0.0232 0.4132 0.7363 0.0031 0.3755 -0.759 0.1047 -0.6382 0.195 -0.267 -1.3484 1.4182 -1.6681 -0.0411 -1.3327 -1.3742 1.3678 -0.4118 -0.1259 0.6109 0.59 0.3949 1.805 -0.1582 0.5183 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012B87C200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.3439 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16630527340777613093 10050765 1 18122908625333551085 10076449 9 14562528483677029359 10162869 55 14189567542792969969 10299344 5 17749107789986911225 106641 1 17704071802350743422 10674148 151 18187081767248703585 10883706 142 14764629707594199252 11135609 127 9727335945549331298 11135926 11 18410003339456127223 11315181 36 11241964881641160903 11672396 167 12613293341424804464 12013929 2 18412544289173147737 12082328 90 13623799528263751055 12539745 222 18131073688517858473 12643181 29 18040157344819443499 13885169 127 18412546488328531929 14118638 360 16298374726687251561 14150022 121 17703516498241677817 14251764 46 17918555726067056706 14344974 52 12035740829397084430 15247644 1 17313104154964452363 15301273 46 18272650147389290201 15510794 2 18341613694469268262 155225 1 10375872978464848403 16067689 302 18271810056846960830 1754911 235 11314308360579773795 1818759 1 17385726889246040898 18335252 98 18413107239342944382 18643901 69 18040152912117359605 19301679 30 17274271522364707628 20105231 36 18202289061972265502 21150785 3 12829488155665033817 21267235 1 18408885135771573076 21315763 28 18342459275114971785 21362267 313 11023566661226039734 21792934 111 18130783469119445816 21792961 116 18337946810274371005 22224240 67 17560801048169624367 232437 2 18408886239203563219 246663 6 18186803577784700200 249057 3 15430042084150151071 3178227 256 17847059991440652148 33684 2 18334575737313515739 4073 2 18042410299931559811 439807 62 18261111864368519330 54039377 194 15936414459973998067 5758199 1 11167947957181201949 57828716 8 17918266576960274159 59521270 166 17603580799718196927 6126387 218 18131072615508425505 67123 10 18411700989281691708 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.27 36.3 1.75 0.79 1.73 0.28 0.01 -13.33 -6.97 0.86 0.11 -0.5 0.02 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1208.957 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.3 15 0.09 16 0.54 17 -0.15 18 -0.15 19 0.06 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.09 24 0.54 25 -0.15 26 -0.15 27 0.28 28 0.16 29 0.16 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 4 -0.55 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.51 6 -0.37 7 -0.62 8 0.09 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 6 15 17 18 20 21 22 rings 6 7 23 25 26 28 29 rings 6 8 9 10 11 12 13 rings 29 0 0 0 1 1 0 0 1 7