@MOLECULE 72941708 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 5.1699 0.8369 -2.0859 O.3 1 noname -0.3924 2 O2 1.8556 -1.4038 0.1162 O.3 1 noname -0.2743 3 O3 2.0993 3.2922 0.1596 O.2 1 noname -0.2738 4 O4 -3.2201 2.2522 0.1551 O.3 1 noname -0.2697 5 N1 -0.0335 2.3318 0.1359 N.3 1 noname -0.1187 6 C1 3.7584 1.0207 -1.9504 C.3 1 noname 0.0607 7 C2 3.2094 2.2754 -2.7239 C.3 1 noname -0.0206 8 C3 3.4652 0.9756 -0.4198 C.3 1 noname 0.0061 9 C4 2.0148 1.0324 -0.0392 C.2 1 noname 0.0905 10 C5 1.2561 -0.1499 0.1245 C.2 1 noname 0.0109 11 C6 -0.1650 -0.0429 0.2113 C.2 1 noname 0.0045 12 C7 -0.8582 1.2180 0.2325 C.2 1 noname 0.0299 13 C8 1.3520 2.2719 0.0994 C.2 1 noname 0.1128 14 C9 3.1744 2.1126 -4.2572 C.3 1 noname -0.0603 15 C10 3.8831 3.6317 -2.4182 C.3 1 noname -0.0603 16 C11 -2.3170 1.1978 0.2926 C.2 1 noname 0.0301 17 C12 -0.8986 -1.2437 0.2162 C.2 1 noname -0.0407 18 C13 -0.6034 3.6428 -0.0517 C.3 1 noname -0.0002 19 C14 -2.9808 -0.0514 0.3431 C.2 1 noname -0.0183 20 C15 -2.2831 -1.2529 0.2758 C.2 1 noname -0.0458 21 C16 2.3429 -1.7925 1.4129 C.3 1 noname 0.0423 22 C17 -3.4616 3.0852 1.3112 C.3 1 noname 0.0424 23 H1 3.2824 0.1338 -2.3778 H 1 noname 0.0606 24 H2 2.1602 2.3589 -2.4406 H 1 noname 0.0323 25 H3 3.9192 0.0831 0.0109 H 1 noname 0.0345 26 H4 3.9432 1.8757 -0.0334 H 1 noname 0.0345 27 H5 3.4134 4.4135 -3.0152 H 1 noname 0.0234 28 H6 2.7829 3.0234 -4.7104 H 1 noname 0.0234 29 H7 2.5322 1.2716 -4.5187 H 1 noname 0.0234 30 H8 4.1833 1.9279 -4.6261 H 1 noname 0.0234 31 H9 3.7677 3.8643 -1.3595 H 1 noname 0.0234 32 H10 4.9434 3.5744 -2.6641 H 1 noname 0.0234 33 H11 5.3945 0.7183 -3.0324 H 1 noname 0.2104 34 H12 -0.4431 -2.1486 0.1681 H 1 noname 0.0630 35 H13 -0.3181 4.2856 0.7810 H 1 noname 0.0403 36 H14 -1.6897 3.5641 -0.0943 H 1 noname 0.0403 37 H15 -0.2332 4.0699 -0.9838 H 1 noname 0.0403 38 H16 -3.9958 -0.1173 0.3886 H 1 noname 0.0650 39 H17 -2.7813 -2.1414 0.2461 H 1 noname 0.0623 40 H18 2.8012 -2.7794 1.3480 H 1 noname 0.0535 41 H19 1.5129 -1.8231 2.1188 H 1 noname 0.0535 42 H20 3.0838 -1.0696 1.7543 H 1 noname 0.0535 43 H21 -4.1835 3.8609 1.0558 H 1 noname 0.0535 44 H22 -3.8565 2.4744 2.1231 H 1 noname 0.0535 45 H23 -2.5268 3.5486 1.6267 H 1 noname 0.0535 @BOND 1 6 1 1 2 1 33 1 3 2 10 1 4 2 21 1 5 3 13 2 6 4 16 1 7 4 22 1 8 5 12 1 9 5 13 1 10 5 18 1 11 6 7 1 12 6 8 1 13 6 23 1 14 7 14 1 15 7 15 1 16 7 24 1 17 8 9 1 18 8 25 1 19 8 26 1 20 9 10 2 21 9 13 1 22 10 11 1 23 11 12 2 24 11 17 1 25 12 16 1 26 14 28 1 27 14 29 1 28 14 30 1 29 15 27 1 30 15 31 1 31 15 32 1 32 16 19 2 33 17 20 2 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 38 19 20 1 39 19 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 22 45 1 @SUBSTRUCTURE 1 noname 1