44093 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 16 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 13 13 14 14 14 13 29 10 12 28 12 6 9 10 7 12 15 8 16 17 9 18 19 20 21 11 13 14 22 23 24 25 26 27 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 7 12 15 1 1 11 10 13 14 22 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 -3.5125 -0.9991 2.8324 2.0858 0.2193 1.4263 2.2349 1.8157 0.345 -0.9306 -2.1401 2.1306 -3.4278 -2.0798 1.1545 1.9338 3.3163 2.3832 1.9799 0.0233 -0.2771 -2.1356 -3.5199 -4.2986 -1.1442 -2.9028 -2.1664 3.3024 -3.4669 0.2892 1.5602 1.9486 0.7789 -0.4047 0.1139 -1.1252 -2.147 -1.8319 0.3558 -0.3862 0.9563 0.2636 -0.3717 0.7257 -1.4843 -0.9591 -1.9843 -3.1798 -2.0789 -2.3764 -1.4257 1.2963 -0.2878 -0.7792 -0.958 0.6504 2.511 -1.0396 1.7967 0.2378 0.3425 -1.4659 0.1328 0.7629 1.1294 0.0754 -0.1516 -0.0124 -0.5226 -0.2577 -0.0218 -2.0455 1.6297 2.1211 1.1376 -0.8486 0.3954 -1.1644 0.5673 -0.1801 -0.3759 -0.3923 -2.4374 -2.4679 -2.433 -0.3095 1.9721 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000AC3D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.9779 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.502 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 18113914774346633731 12326174 3 17895462627688525602 12423570 1 14817047507024972134 12696612 119 18267583503002804098 12932764 1 18202279195609160801 13296908 3 17312830355468000587 14817 1 17544216216386714582 15219456 202 17676488337086060179 15775835 57 18201997746090894209 16945 1 18337938000990452426 17357990 137 17632022952913612243 18186145 218 18342744065099696228 18380122 1 17313387859160271191 19422 9 17989209243972748559 20511035 2 17480580447646673033 20559304 39 18342176605240391848 20645477 70 18261947462850818007 20653091 64 17896043144068509674 20715346 28 17385714781870370095 21041028 32 18123759655781050784 21061003 4 17972038041816714523 21524375 3 17752766003012564468 21730867 7 17749115486536741483 23402539 116 18059006306723917076 23526113 38 13542203674532688021 23552423 10 18339630136442591151 23557571 272 16298385764758236933 2748010 2 18042393656073366644 276578 36 18340217361476991714 53748568 43 18131349739076662343 6049 1 17458627753168493775 7364860 26 18341892961721960370 77492 1 17917423220748393723 81228 2 17251745058378063170 88987 49 16415468346873549967 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 269.37 5.22 1.79 1.5 2.94 0.2 -0.25 -0.93 1.24 -1.65 0.06 1.03 0.06 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 531.529 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 163.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 33 30 5 21 32 17 24 18 10 29 23 12 15 31 26 19 6 11 22 27 13 8 3 25 28 4 20 14 9 16 2 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 13 1 -0.41 10 0.57 11 0.06 12 0.66 13 0.23 2 -0.57 28 0.5 29 0.18 3 -0.65 4 -0.57 5 -0.66 6 0.36 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 12 anion 5 5 6 7 8 9 rings 14 2 2 0 0 0 0 0 1 1