44093 -OEChem-03292408483D 29 29 0 1 0 0 0 0 0999 V2000 -3.5125 0.2892 1.7967 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 1.5602 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 1.9486 0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 0.7789 -1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 -0.4047 0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 0.1139 0.7629 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2349 -1.1252 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -2.1470 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -1.8319 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 0.3558 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -0.3862 -0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1306 0.9563 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 0.2636 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -0.3717 -2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 0.7257 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 -1.4843 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 -0.9591 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 -1.9843 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 -3.1798 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0233 -2.0789 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 -2.3764 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 -1.4257 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 1.2963 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 -0.2878 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -0.7792 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -0.9580 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 0.6504 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 2.5110 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 -1.0396 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 44093 > 0.6 > 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 > 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 > 5 > 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 > 0 > 0 > 0 > 0 > 1 > 1 > 0000AC3D00000001 > 29.9779 > 30.502 > 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 > 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 > 531.529 > 163.7 > 2 5 10 $$$$