53301941 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 53 54 55 56 57 58 59 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 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 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 14 14 15 16 16 17 17 18 20 20 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 30 31 31 31 33 33 33 34 34 34 32 18 33 19 34 8 11 13 6 12 15 23 30 31 9 16 12 17 12 13 15 14 35 36 37 20 22 21 18 38 19 39 19 23 40 26 27 24 41 25 25 42 43 28 44 29 45 32 46 32 47 50 51 52 48 49 53 54 55 56 57 58 59 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 -7.7539 4.1923 2.8436 0.0483 -2.1003 -3.4303 5.0462 0.791 0.1342 -2.0108 0.7534 -1.3006 -1.3163 1.5393 -3.3753 2.1695 0.8127 2.8536 2.1781 2.9204 -4.5211 0.8875 3.6498 1.617 2.9981 -5.5761 -4.5581 -6.6683 -5.6502 5.8134 5.7313 -6.7054 5.0687 2.9183 1.3749 0.0415 -1.7709 2.7491 0.2906 3.3963 -0.1884 1.1087 3.52 -5.5638 -3.7853 -7.4895 -5.6853 5.3729 5.6078 5.7318 5.4898 6.8806 6.81 6.0981 4.8982 4.9306 3.4844 1.9158 3.4367 2.41 -2.3247 -4.4066 0.2237 -2.7423 -2.1525 3.1099 -0.9322 -2.0175 -0.7021 1.331 -1.8989 0.2767 2.1129 -0.9871 -1.0725 -3.1763 -2.2319 -3.2788 2.2485 -0.0989 2.7017 2.973 3.4262 3.562 -0.1106 0.7602 0.7368 1.6077 3.8607 2.508 1.5958 -1.8495 -5.4626 0.9802 2.0233 1.2118 -0.3225 -3.9954 1.8018 2.6189 3.8867 4.1357 -0.7691 0.7624 0.7289 2.2686 2.9225 1.4192 3.4147 4.9069 3.8737 2.6974 -1.9833 -0.7844 -2.42 -6.2864 -5.8224 -5.128 0.4162 0.6477 -0.5927 0.9267 -0.9233 -0.9307 -0.1082 0.5591 -0.0767 0.0977 1.5666 -0.3303 0.6724 0.5507 -0.3285 0.7888 -0.4629 0.4048 -0.2184 0.6916 -0.1334 -0.533 -0.2511 -1.4756 -1.3346 -1.0458 0.9648 -0.8597 1.1508 -1.082 1.0184 0.2386 -0.3715 0.3636 2.4002 2.0381 0.9724 1.3098 -0.9501 1.5587 -0.6557 -2.3177 -2.0939 -1.9103 1.7255 -1.5703 2.0119 1.9672 1.0221 -2.0795 -1.1195 -0.8338 0.9841 -0.0282 -0.5586 -1.2953 -0.0795 0.6162 1.2677 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D52B500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 160.9696 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.164 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18338516447602927435 10411042 1 17834677098031371226 10483366 6 18337403686311812420 10675989 125 18411420622628583296 10721379 63 18341060622645059662 10763959 59 18191298283373915349 10816530 90 18408604734684067660 11227688 84 17262986456782385271 11578080 2 16661798581053275394 11582403 64 15478415239842530896 11763715 3 17545063519092907118 12166972 35 18198340650959699835 12422481 6 17895457211634921620 13947935 32 18270127787182640769 14117953 113 18410855474179089588 14790565 3 18195526115508395936 15297060 5 18270406134061792776 15439362 3 18409450288689789241 15444296 9 18040704871466125284 15664445 248 18271257010660537910 20642791 178 18339072800291182690 20642791 35 18411704270737062678 20715895 44 18339078293807262720 21033648 144 18261384569037472445 21133665 82 18197505228703280140 21298829 104 18339358677736231856 22311459 1 18338797784813747418 23559900 14 18200862990811144843 244849 19 17823442464575263787 24771293 8 18200856410430617650 24771750 20 18189351210624510606 3103668 31 17399520026741715541 3178227 256 18268158552950295731 3411729 13 18334012813040344665 38695281 34 18265895942012342136 397830 11 17968671497096439129 4017518 198 18200039577303584700 4058900 60 18261949773137190946 4516262 110 18337103566850888973 46194498 28 18262230033033367013 5081480 168 18337107856942404277 5265222 85 17760379086233372404 5385378 56 18411422812877203609 57724786 102 18335983091455780337 6376802 90 17621599849556785640 6700243 42 16980142111574844038 9961470 85 18269552918477596720 9981440 41 18120937462619719403 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 660.77 14.87 6.44 1.18 21.09 4.29 0 -12.97 -0.51 -11.32 -1.44 -0.04 -0.65 -1.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1459.608 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 25 24 15 32 11 19 21 17 27 34 23 12 7 26 16 22 5 9 3 30 20 18 28 31 13 14 6 10 2 8 29 33 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 45 1 -0.19 10 0.03 11 0.51 12 0.35 13 -0.05 14 -0.14 15 0.35 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.09 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.37 31 0.37 32 0.19 33 0.28 34 0.28 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.45 6 -0.45 7 -0.84 8 0.1 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 1 7 cation 5 5 6 10 12 15 rings 6 14 20 22 23 24 25 rings 6 21 26 27 28 29 32 rings 6 4 8 9 10 12 13 rings 6 8 9 16 17 18 19 rings 34 0 0 0 0 0 0 0 1 1