10333222 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 17 8 8 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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 18 18 18 17 11 18 11 8 9 12 6 7 10 19 8 11 20 9 21 22 23 24 25 26 13 14 27 28 29 15 30 16 31 17 32 17 33 34 35 36 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 5 6 10 7 19 2 1 6 5 11 8 20 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 -5.4615 1.2795 0.4511 3.2062 0.5081 1.2853 1.0221 2.8023 2.5423 -0.9982 0.9476 4.6596 -1.7422 -1.6246 -3.1242 -3.0066 -3.7565 1.0096 0.7074 1.0097 0.804 0.5497 3.3064 3.1356 2.8257 2.8531 4.9666 5.034 5.1563 -1.2698 -1.096 -3.6962 -3.4858 -0.0591 1.5984 1.3014 0.3931 -2.2337 -2.3299 1.2986 0.5082 -0.2558 1.9552 -0.1129 2.0004 0.4786 -1.7185 1.4109 -0.5903 1.5214 -0.617 1.4948 0.4256 -3.6286 0.0524 0.1288 2.5307 2.4784 -0.6125 -0.625 1.567 3.0524 2.4626 0.9567 0.9269 -1.4031 2.3628 -1.4548 2.3106 -3.8271 -4.2171 -3.9084 0.3136 -0.6577 1.4967 0.3548 -0.4963 0.5957 -0.5911 0.3994 -0.7509 -0.2911 0.5603 0.2315 -0.782 0.3856 -0.5948 0.573 0.0829 -0.8295 -1.4776 1.5873 0.3151 -1.4319 1.2375 -0.5135 -1.7192 -0.7632 0.2478 -0.693 1.0796 -1.3252 0.8156 -0.9852 1.1085 -0.7041 -0.1196 -1.8453 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009DAC2600000006 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.4838 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18261394382315174024 10616163 171 18339080509868274471 10922049 32 18411703214138041590 10980938 120 18409732815980940653 11578080 2 17170671073485915108 12236239 1 18342455963067614485 12346645 44 18412822495110046896 12346645 6 18409729543104851133 12553582 1 17544193775240790123 12592029 89 18113614594813891968 12788726 201 17472139948110473678 13140716 1 18191587660468016761 13380535 76 18334860549337332267 13836976 161 18261394489663132061 14223421 5 18265614282252142317 14863182 85 18336559256163455911 15279307 12 18272649056525768871 15309172 13 18187641448742775876 15375358 24 17749107786256517921 15490181 8 18262813972106848316 15536298 74 18271528606599894428 15775835 57 18272370892657769249 15906896 17 17975135658319872026 16945 1 18411698746939524253 18186145 218 18409163350683541884 201361 129 18272373022898043264 20157964 124 18335694985276398949 204376 136 18114746043997926064 20559304 39 18340770347380904529 20600515 1 17112668420869611216 20645477 70 18336821992941587599 21054139 6 18199455740223031175 21524375 3 18335418023555643168 23402539 116 18201150078840528460 23419403 2 17686391617027822882 23559900 14 18054504704203201959 3060560 45 18408887343305375900 33824 294 18261110751386160947 34934 24 18343861117816897373 4340502 62 18114188553633402795 465052 167 17530968003114814992 474 4 18334297595120968809 474229 33 18337391672544402115 59755656 215 18340773649952175884 6138700 20 18267309734268691118 7364860 26 18270120106382246502 81228 2 17325192430602046920 81539 233 18335420157874736741 8272917 22 18336831905530992733 9709674 26 18335145250573200923 9999458 23 15864071009523180792 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 355.58 7.66 2.97 0.97 5.34 2.88 0.07 -3.98 0.87 -2.28 -0.42 -0.1 0.29 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 731.945 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 206.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 6 4 14 9 16 5 12 13 8 15 3 1 2 10 7 17 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.18 10 -0.14 11 0.66 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 0.28 2 -0.43 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.81 5 0.14 6 0.06 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 1 4 cation 6 10 13 14 15 16 17 rings 6 4 5 6 7 8 9 rings 18 2 2 0 0 0 0 0 1 1