60641261 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 16 8 8 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 8 10 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 9 13 14 18 15 19 6 10 22 7 9 7 20 21 13 9 11 12 17 23 24 14 25 16 26 27 15 16 28 29 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 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 35 36 37 1.0105 -2.8061 -4.7935 4.4904 1.5917 4.033 2.7735 -0.792 0.5969 5.7346 -1.1377 -1.7894 2.6597 -2.4808 -3.4783 -3.1326 6.2182 -2.9483 -5.7497 3.8817 4.812 3.7775 5.6052 6.5127 -0.3725 -1.5888 3.4377 -3.8535 6.3909 5.4888 7.1606 -3.2156 -3.7443 -2.0049 -5.6716 -5.6919 -6.7421 -2.576 2.3484 0.4234 0.6663 -0.3515 -0.4137 -1.0355 -0.6803 -1.0687 1.2321 0.6607 -1.6461 -2.259 1.0358 0.0699 -1.2711 2.3567 3.1338 -0.6251 -0.0221 -1.1838 1.3948 1.6263 0.4606 1.427 -2.7079 -2.9614 -2.0748 1.9997 3.1728 2.7656 4.1521 2.7333 3.1662 -1.1116 -1.3403 -0.1646 -0.7156 0.3945 0.1279 -0.1728 0.466 0.7129 0.2583 0.028 -0.0073 0.317 0.1958 -0.1056 -0.3679 0.2298 0.0963 -0.0713 -0.5827 -0.7876 -0.0157 1.7271 0.7822 -0.2141 1.3321 0.3551 0.2992 -0.2115 -0.6317 -0.1752 -1.6036 -0.6238 -0.2043 -0.4922 -1.4232 -1.3419 -0.994 0.8119 0.0314 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039D4FED00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.6305 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17403455668579567734 10498660 4 18341897342683872640 10608611 8 18269271253457026203 10670039 82 18335152968772110564 10753850 27 11815632861092738244 12107183 9 17613424555000816034 12390115 104 18130239163523915913 12403259 118 18264754494487451176 12596602 18 17313379054371898032 13533116 47 17095795521831330090 14257110 125 18409450323756234044 14787075 74 18413666916056487115 15196674 1 18340768122455762099 15961568 22 18333735723647665444 18186145 218 17841154355284160731 20510252 161 18270962315789625587 20645477 56 18343863324786528787 20645477 70 17345758469430691382 21049683 271 18267584792332042273 21315764 268 18408598176359268588 21652331 79 18410292510206525488 21709351 56 18197211447896258014 23402539 116 18410846643441609231 23559900 14 17911515394312055990 245318 6 17243876846218081468 350125 39 18411981403069658257 3545911 37 18412827984436986266 474 4 17894635889676123012 5104073 3 18264774259600166595 54446538 1 18335417963837635696 7808743 9 18340203120067019106 90127 26 18262248702892322866 9709674 26 18270123383896682087 9981440 41 18407759244391628522 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 373.16 12.64 2.99 0.76 9.61 1.27 -0.05 7.61 -0.09 0.59 -0.85 0.22 0.04 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 766.638 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 15 26 16 13 7 17 27 11 6 10 28 3 8 20 2 25 24 4 9 19 14 18 5 22 23 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.27 11 -0.15 12 -0.15 13 -0.11 14 0.08 15 0.08 16 -0.15 18 0.28 19 0.28 2 -0.36 22 0.36 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.36 4 -0.9 5 -0.57 6 0.45 7 0.05 8 0.05 9 0.33 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 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 7 9 13 rings 6 8 11 12 14 15 16 rings 19 0 0 0 0 0 0 0 1 1