26679967 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 8 8 8 7 7 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 9 18 22 9 10 30 13 18 35 7 19 22 38 9 11 12 23 14 15 24 25 26 27 28 29 16 17 16 31 17 32 33 34 19 20 21 36 22 37 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 36 37 38 -4.9448 2.2775 7.4365 -4.1496 1.4096 4.2943 5.5572 -6.5343 -5.1255 -2.7446 -7.0243 -7.5089 0.0247 -1.9076 -2.197 -0.5229 -0.8124 2.383 3.7675 4.3944 5.6341 6.2929 -6.501 -7.0685 -6.3484 -8.0226 -7.6273 -8.4966 -7.1499 -4.4625 -2.3224 -2.778 0.0649 -0.398 1.7348 3.8668 6.184 5.9495 1.6675 -2.0537 1.1101 -0.5211 0.1341 -0.2601 0.2325 -0.1286 0.4648 -0.3552 -0.5503 0.8644 -0.0293 -1.4622 0.9147 -1.2993 1.0775 -0.8501 -0.3123 0.1051 0.5833 0.6682 -1.0144 0.3058 -1.2888 -0.9961 1.76 0.4106 1.188 -1.4808 -2.4569 1.8184 -2.1998 2.0725 1.0891 0.0212 0.9177 0.2635 0.1386 -0.2676 0.2429 -0.1438 0.0233 1.17 1.2344 -0.1278 -0.0286 -0.101 1.2563 -0.7577 -0.0171 -0.2414 0.0814 -0.1994 0.1235 -0.1001 -0.0064 -1.2662 -1.1678 0.1546 -0.7745 1.9387 1.7007 1.1996 -0.1377 -0.8895 -1.7407 -0.2723 -0.384 0.1981 -0.3151 0.2661 0.1597 -2.2064 -2.0394 2.1699 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01971A9F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.6065 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260266364767908274 10319688 140 17273991133493368030 106641 1 17676209108182092681 10968037 39 18272369780920200303 11315181 36 17274822468274835667 11724838 91 17967816080395683470 12091667 2 18407759249313790343 12236239 1 17821445755105335866 12390115 104 17845385349295709313 125118 31 17676206849235556477 12516196 113 17989487424751721761 12596602 18 17240765073343972745 12730499 353 17775571918630092286 12838862 33 18341314657065491372 13073987 5 18336831879813839107 13533116 47 17560523898114581166 13668630 136 11384119652346532116 14123256 10 18343021090374029229 14251764 18 17894349999209391959 14251764 46 18259985976449506822 14933364 13 15913331286425949137 15048467 5 18409166614663118100 15348495 7 13984959453533137581 17093844 174 17095522890856652873 18335252 98 18410580595824142219 20281389 69 18260827081396578620 21150785 3 16487254378645544069 220451 1 16271924896396758287 221357 26 16271929307491610792 22224240 67 18113334236945441946 23035841 295 9367343747981239317 23198884 109 15698002933848637051 23536379 177 16370723721328924677 23559900 14 17632288025315300161 246663 6 9871749113469625901 28498 318 9295297131331113345 300161 21 18408884031516546102 34797466 226 17704078408422206884 3545911 37 18343585135512417054 4073 2 18259708921121563242 4325135 7 18334012787238781980 4340502 62 16877662352954878842 4463277 17 18413108355649163445 5104073 3 18266744571931949883 5486654 2 18272651255216695238 5758199 1 18202289087467469947 59682541 35 18337113457996463419 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.22 21.12 1.33 0.96 5.04 0.23 0.04 -6.19 1.25 0.34 -0.08 -0.55 -0.02 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 876.226 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 11 6 9 3 8 10 4 7 5 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.12 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.63 19 0.44 2 -0.57 20 -0.14 21 -0.14 22 0.62 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.37 4 -0.55 5 -0.55 6 -0.51 7 -0.37 8 0.06 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 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 donor 1 6 acceptor 1 7 donor 3 8 11 12 hydrophobe 6 10 13 14 15 16 17 rings 6 6 7 19 20 21 22 rings 22 0 0 0 0 0 0 0 1 14