1088438 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 16 8 8 7 7 7 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 4 4 5 5 6 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 20 20 20 2 3 4 8 7 10 9 10 10 29 30 9 11 12 13 14 18 21 16 22 17 23 19 24 16 17 20 25 26 19 27 28 31 32 33 2 2 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 -0.2789 0.0873 -0.5923 0.9925 2.4044 0.6497 1.865 -1.6963 2.7364 1.3555 1.9637 -2.5174 -1.9449 3.774 -3.9041 -3.6326 -3.0602 3.0021 3.8923 -5.0962 1.2794 -2.323 -1.2988 4.4706 -4.2811 -3.2597 3.1148 4.6885 -0.1546 0.9043 -5.9057 -4.8278 -5.4915 0.9569 0.1355 2.3786 0.8168 1.3135 2.8636 -0.2391 0.2267 0.0947 1.7176 -1.4216 1.0212 -1.1182 -0.792 -0.9091 0.4475 -1.692 -2.2924 -1.9851 -1.523 -1.7047 2.0773 -1.7443 -0.5626 1.0672 -2.7506 -3.229 -2.6828 3.1109 3.5427 -0.7935 -1.9025 -2.3513 -1.3146 -2.4681 -1.4783 -0.2477 1.3955 0.8673 -0.1832 -0.5361 0.8499 0.7145 -0.9174 0.2393 -0.7259 1.1839 0.6724 0.8498 -0.1154 -0.5714 0.4602 1.3254 -1.7053 0.3942 -1.3323 1.9839 1.4636 -0.259 -1.1121 0.707 0.3018 1.5775 1.4362 2.3163 0.7274 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00109BB600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.0169 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.569 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 17894348860731893567 1100329 8 15821012622023644529 11221954 11 11239124880459054794 11578080 2 17531235167113179877 11640471 11 14189280530959498951 12202030 40 18114166506848853964 12251169 10 18131631209747985911 12363563 72 17603864524640520499 12400797 292 11530746098877874885 12506688 2 18338797819130631666 12553582 1 18343018895756569502 12633257 1 18060421330648741067 12707595 3 16298386902782197171 12714826 92 18115867391170590580 12788726 201 14852427841402409271 12824470 246 17750508477854538690 12892183 10 18131350812750031689 13103583 49 18058180439888412475 13294875 104 11455903446667379620 13533116 47 18267307702559197571 14251764 30 17916322558159801158 14790565 3 17981600778370818808 14957384 54 14117503355595121242 15061688 2 11095874952267768210 15342816 4 17240480316642839746 15422964 175 18199467667099135862 16752209 62 16081354246946671991 16945 1 18129654326353616669 17804303 29 18410865326069136367 1813 80 17603873294773744103 18186145 218 10591770917073312767 19862831 5 13767925689226609155 20361792 2 16950279620128436343 20388580 30 17022913375407669519 20559304 39 18265910218557714605 21065199 12 18343582949627115491 21731516 1 17313103042509119829 21756936 100 16770402967147674280 23382010 3 12108085391131653540 2748010 2 17055256391002991108 2838139 119 10231452105082964090 3082319 5 11746927685906776091 31174 14 18338791320581375216 3286 77 18408601474302964083 3797600 57 16627436776748107019 5262128 65 13263226706672578370 7097593 13 18201435938836085475 8509985 295 17988374697794452097 8988823 20 18200311169149336759 960060 61 13551748608599928115 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 388.76 7.88 2.53 1.55 4.68 0.64 0.5 -5.66 -3.99 -0.81 -0.11 -0.07 0.29 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 846.471 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 213 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 1.29 10 0.27 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.14 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.65 30 0.4 4 0.32 5 -0.57 6 -0.88 7 -0.15 8 -0.01 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 6 donor 5 4 5 7 9 10 rings 6 7 9 11 14 18 19 rings 6 8 12 13 15 16 17 rings 20 0 0 0 0 0 0 0 1 2