@MOLECULE 71587304 45 45 1 SMALL USER_CHARGES @ATOM 1 O1 2.7981 1.4415 -3.7132 O.2 1 noname -0.2709 2 O2 1.2686 0.9890 -8.1591 O.3 1 noname -0.2148 3 O3 -3.0418 3.7386 -4.4661 O.3 1 noname -0.2148 4 O4 -0.7232 0.9555 -7.1084 O.2 1 noname -0.2507 5 O5 -1.8884 2.2923 -3.1813 O.2 1 noname -0.2507 6 N1 1.6553 0.6532 -1.9701 N.3 1 noname -0.1375 7 N2 0.0726 1.8557 -4.8148 N.3 1 noname -0.2757 8 C1 0.5851 0.3486 -1.1379 C.2 1 noname -0.0336 9 C2 -0.7112 0.0298 -1.6438 C.2 1 noname -0.0348 10 C3 0.7753 0.3176 0.2844 C.2 1 noname -0.0348 11 C4 -0.9267 -0.5063 -3.0332 C.3 1 noname 0.0113 12 C5 2.0993 0.4728 0.9120 C.3 1 noname 0.0113 13 C6 0.6777 2.3733 -3.5814 C.3 1 noname 0.0737 14 C7 -1.8193 0.1297 -0.7727 C.2 1 noname -0.0680 15 C8 -0.3340 0.1700 1.1428 C.2 1 noname -0.0680 16 C9 1.7270 1.4612 -3.0735 C.2 1 noname 0.1363 17 C10 -1.6330 0.1703 0.6132 C.2 1 noname -0.0654 18 C11 -0.9555 2.7850 -5.2804 C.3 1 noname 0.0857 19 C12 1.1037 1.7152 -5.8417 C.3 1 noname 0.0857 20 C13 -0.8631 -2.0347 -3.0057 C.3 1 noname -0.0612 21 C14 2.7520 -0.9017 1.0722 C.3 1 noname -0.0612 22 C15 -1.9852 2.9253 -4.2549 C.2 1 noname 0.1422 23 C16 0.5019 1.2004 -7.0683 C.2 1 noname 0.1422 24 H1 -0.0945 2.4973 -2.8221 H 1 noname 0.0527 25 H2 1.1384 3.3204 -3.8621 H 1 noname 0.0527 26 H3 -1.9042 -0.1898 -3.3973 H 1 noname 0.0313 27 H4 -0.1507 -0.1222 -3.6953 H 1 noname 0.0313 28 H5 1.9848 0.9370 1.8916 H 1 noname 0.0313 29 H6 2.7281 1.1025 0.2827 H 1 noname 0.0313 30 H7 2.5239 0.3109 -1.6973 H 1 noname 0.1371 31 H8 -2.7850 0.1877 -1.1491 H 1 noname 0.0626 32 H9 -0.2526 0.1164 2.1619 H 1 noname 0.0626 33 H10 -2.4568 0.1966 1.2319 H 1 noname 0.0622 34 H11 1.5551 2.6875 -6.0388 H 1 noname 0.0539 35 H12 1.8702 1.0224 -5.4945 H 1 noname 0.0539 36 H13 -1.4048 2.4007 -6.1962 H 1 noname 0.0539 37 H14 -0.5041 3.7573 -5.4775 H 1 noname 0.0539 38 H15 -1.0192 -2.4231 -4.0122 H 1 noname 0.0234 39 H16 -1.6392 -2.4188 -2.3437 H 1 noname 0.0234 40 H17 0.1144 -2.3512 -2.6417 H 1 noname 0.0234 41 H18 3.7314 -0.7869 1.5365 H 1 noname 0.0234 42 H19 2.1231 -1.5315 1.7015 H 1 noname 0.0234 43 H20 2.8664 -1.3659 0.0926 H 1 noname 0.0234 44 H21 0.8810 1.0765 -9.0550 H 1 noname 0.2213 45 H22 -3.9064 3.5363 -4.0515 H 1 noname 0.2213 @BOND 1 1 16 2 2 2 23 1 3 2 44 1 4 3 22 1 5 3 45 1 6 4 23 2 7 5 22 2 8 6 8 1 9 6 16 1 10 6 30 1 11 7 13 1 12 7 18 1 13 7 19 1 14 8 9 2 15 8 10 1 16 9 11 1 17 9 14 1 18 10 12 1 19 10 15 2 20 11 20 1 21 11 26 1 22 11 27 1 23 12 21 1 24 12 28 1 25 12 29 1 26 13 16 1 27 13 24 1 28 13 25 1 29 14 17 2 30 14 31 1 31 15 17 1 32 15 32 1 33 17 33 1 34 18 22 1 35 18 36 1 36 18 37 1 37 19 23 1 38 19 34 1 39 19 35 1 40 20 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 @SUBSTRUCTURE 1 noname 1