29249 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 8 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 22 22 22 2 3 4 21 52 6 10 12 23 7 24 25 8 26 27 9 28 29 11 30 31 15 32 33 13 34 35 16 17 14 36 37 18 38 39 40 41 42 19 43 20 44 22 45 46 21 47 21 48 49 50 51 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 5 6 10 12 23 3 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 4.2135 3.0111 4.9735 4.8715 1.4299 0.0109 -0.9257 -2.333 -3.2597 2.2544 -4.6618 2.1284 -5.6303 -7.0098 3.6292 2.5019 2.3966 -7.9037 3.1435 3.0382 3.4117 -9.2902 1.3147 0.0624 -0.4335 -0.506 -0.999 -2.7798 -2.2564 -3.3444 -2.8111 2.3771 1.7042 -5.1095 -4.5663 -5.7594 -5.1611 -7.5046 -6.8835 3.5458 4.1261 4.2746 2.2984 2.113 -7.4459 -7.9964 3.4188 3.2293 -9.7861 -9.2357 -9.9131 3.3052 2.7698 3.8777 2.9578 2.8292 -2.599 -2.5651 -1.5693 -1.5352 -0.5187 -3.7213 -0.48 -1.2506 0.5346 0.6238 -3.9181 -0.5863 -0.6785 1.7061 0.6498 0.5577 1.2219 1.6936 -2.8706 -2.3243 -3.5663 -0.5584 -1.8265 -2.5343 -1.2993 -0.755 0.4798 -3.5305 -4.6669 -1.4791 -0.2616 0.295 1.526 -0.3515 0.8199 -4.1009 -4.7828 -3.0485 -1.0186 -1.1777 2.691 1.5484 1.1521 0.9871 0.7313 1.874 2.4761 4.8176 -0.0884 -0.0788 1.139 -1.3844 0.2381 -0.3807 0.3172 -0.2896 0.3817 -0.4338 -0.2352 0.1557 0.3821 -0.2771 0.1947 1.324 -1.0879 0.3289 1.2488 -1.1632 0.0052 -0.2963 1.2968 -1.4498 -0.3099 0.2623 1.381 -0.217 -1.3583 1.4494 0.3125 -1.5068 -0.3483 -0.1624 -1.3064 1.4451 0.3442 -0.1907 -1.3491 1.2707 -0.257 0.0392 2.3 -2.0101 0.1821 1.4097 2.1719 -2.1426 -0.133 -1.3746 0.1483 -0.1239 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000724100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.024 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906453225809253406 10498660 4 18199758096744970786 11135609 127 18342166753255301697 12107183 9 18192414489776753216 125118 31 18264209107383777253 12633257 1 15431153763394000290 13878862 14 18263629707040506967 13944108 23 18410014312422490485 13955234 65 18336268955093009122 13965767 371 18041267885506192326 14142895 15 18411979183958390941 14170010 4 18341328877871591866 14251764 75 18263926703697209301 14931854 50 17846228781740405041 15183329 4 17131833141345901537 15342168 16 18410570717114349527 155225 6 18262523727076828325 17810953 82 18335702766812815501 19427546 62 18410855452214389395 20715895 44 18411417353530561416 21315764 268 18263361379264748093 23559900 14 18337111164057548915 270888 7 18339079414208359385 3472631 163 18343585170447006375 34797466 226 14548723016301172611 397830 11 18187657912365258971 444735 82 18339081489801566257 44555599 121 18057610859560644441 465052 167 8142086472688831187 5104073 3 18040714792714056555 57359948 33 12895060796359174795 59682541 52 16773527602435152428 6898599 12 18201432632608567223 7808743 9 18122624117904324626 9849439 229 18270107036955079123 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 438.99 19.26 4.84 1.05 64.15 0.13 -0.02 17.79 0.48 -9.86 0.3 -1.15 0.3 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 848.032 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 267.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 20 5 23 26 8 7 13 14 4 24 11 16 18 25 9 6 19 10 12 17 22 2 21 15 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 1.49 12 -0.14 16 -0.15 17 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.01 3 -0.65 4 -0.65 43 0.15 44 0.15 47 0.15 48 0.15 5 0.14 52 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 12 16 17 19 20 21 rings 22 1 0 1 0 0 0 0 1 1