65433663 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 9 9 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 10 11 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 12 17 10 20 9 8 9 21 11 28 29 9 10 12 11 13 14 15 16 17 22 18 23 19 24 18 25 19 26 27 30 31 32 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 2 1 2 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 -1.0393 4.289 -2.6984 -0.2937 0.5448 2.3491 -1.8306 1.9456 -0.4714 -2.899 2.8274 -2.0578 2.4397 -4.1949 4.203 -3.3538 3.8152 -4.4222 4.6969 -3.8497 0.2561 1.83 -5.0736 4.9015 -3.5305 -5.4308 5.7677 3.0116 1.3646 -3.5056 -4.3235 -4.5535 -2.2731 2.4239 2.0632 1.5914 -0.49 -2.5949 -0.1025 -0.28 0.4165 0.7379 -1.3096 -1.4557 0.9811 0.2253 -1.078 -1.9683 1.2126 -1.1278 0.1829 2.8451 -1.4186 1.8332 0.8155 -1.8712 -3.0217 -1.5282 0.3636 -3.3234 -2.8144 3.8711 2.5145 2.8803 -0.7088 -0.5513 0.4049 -0.5795 0.1071 0.7771 -0.1545 0.1075 -0.2225 0.1582 0.4366 -0.4059 -0.2264 0.2195 0.4319 -0.3446 -0.2314 -0.0322 0.0977 0.7164 0.3953 -0.487 0.4553 0.6862 -0.5407 0.0149 0.0939 1.0104 0.7739 0.8838 1.647 -0.1223 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E6703F00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.2344 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18412545422411946407 12107183 9 17905606592774288706 12173636 292 18271799125289106389 12236239 1 18333449867840657383 12251169 10 18411417284816105798 12390115 104 17916042187147661329 12633257 1 18191298278445763218 12670546 56 18342452660063359245 13140716 1 18265055717571061155 13167823 11 18410292510349060706 14289901 80 18410292514511912728 15042514 8 18269558407056255255 15196674 1 18409729573127365598 15239154 128 18411983559253802672 15442244 35 18337952268829358418 15536298 74 18411136948427780182 17492 89 18410575054683691419 1813 80 17095813126495730414 19050596 39 18408600366443890730 19422 9 18408603651777412994 200 152 18338227267391090719 20281475 54 18409441466942780482 20510252 161 18202570566364406633 21065198 48 18408884023079286954 21267235 1 18409455790727589646 23402539 116 18201431502709778101 23463225 33 18409445852057202783 23503953 91 18338228250543027744 23559900 14 17844255029761796710 245318 6 16811244377953919836 4214541 1 18411418380038131936 474 4 17750237074797799972 5104073 3 18408318861449889080 573450 72 18410848841609965227 58051976 100 18336547114301329551 7097593 13 18045774581552054882 77779 3 18411138034827529306 9709674 26 18410016520056649722 9981440 41 17181375227173565273 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 375.34 10.11 2.72 0.74 3.09 0.52 0.02 1.63 0.75 -1.11 0.16 0.01 -0.01 -1.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 813.809 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 5 28 18 2 30 20 23 13 24 27 12 7 31 29 4 22 10 6 19 26 16 11 8 15 9 14 21 25 3 1 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 0.08 11 0.1 12 0.19 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.19 18 -0.15 19 -0.15 2 -0.19 20 0.28 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.36 4 -0.57 5 -0.55 6 -0.9 7 0.09 8 0.12 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 6 7 10 12 14 16 18 rings 6 8 11 13 15 17 19 rings 20 0 0 0 0 0 0 0 1 2