@MOLECULE 68966951 53 56 1 SMALL USER_CHARGES @ATOM 1 S1 -3.0790 -3.9674 -2.9068 S 1 noname -0.0314 2 O1 -3.0009 -5.1459 -1.8424 O.2 1 noname -0.1960 3 O2 -3.7984 -4.4904 -4.2248 O.2 1 noname -0.1960 4 N1 -9.5554 1.4279 -5.9464 N.3 1 noname -0.3030 5 N2 -8.4261 1.3544 -0.2611 N.3 1 noname -0.0864 6 C1 -9.3233 1.0934 -4.5349 C.3 1 noname 0.0135 7 C2 -10.6134 1.6634 -3.9342 C.3 1 noname -0.0360 8 C3 -11.6825 1.1072 -4.8399 C.3 1 noname -0.0389 9 C4 -10.9772 1.1014 -6.2034 C.3 1 noname -0.0017 10 C5 -8.0897 1.7412 -3.8992 C.3 1 noname 0.0249 11 C6 -8.0301 1.3498 -2.4601 C.2 1 noname -0.0350 12 C7 -8.7032 0.5931 -6.7915 C.3 1 noname -0.0130 13 C8 -7.4662 0.1914 -1.9272 C.2 1 noname -0.0312 14 C9 -8.6218 2.0451 -1.4066 C.2 1 noname -0.1253 15 C10 -7.7135 0.2516 -0.5400 C.2 1 noname -0.0893 16 C11 -6.7526 -0.8792 -2.5212 C.2 1 noname -0.0347 17 C12 -6.2631 -1.8500 -1.6097 C.2 1 noname -0.0462 18 C13 -7.2325 -0.7256 0.3778 C.2 1 noname -0.0424 19 C14 -5.5015 -2.9637 -2.1711 C.3 1 noname -0.0111 20 C15 -6.4809 -1.7844 -0.2012 C.2 1 noname -0.0458 21 C16 -4.0171 -2.5956 -2.2153 C.3 1 noname 0.0658 22 C17 -1.4797 -3.4345 -3.2956 C.2 1 noname 0.0125 23 C18 -0.6763 -4.2000 -4.1326 C.2 1 noname 0.0116 24 C19 -0.9982 -2.2408 -2.7709 C.2 1 noname 0.0116 25 C20 0.6087 -3.7718 -4.4450 C.2 1 noname -0.0378 26 C21 0.2868 -1.8126 -3.0832 C.2 1 noname -0.0378 27 C22 1.0902 -2.5781 -3.9203 C.2 1 noname -0.0266 28 H1 -9.2185 0.0036 -4.4461 H 1 noname 0.0470 29 H2 -10.7498 1.2701 -2.9268 H 1 noname 0.0283 30 H3 -10.6021 2.7512 -4.0030 H 1 noname 0.0283 31 H4 -12.5270 1.7957 -4.8705 H 1 noname 0.0280 32 H5 -11.9281 0.0875 -4.5434 H 1 noname 0.0280 33 H6 -11.4161 1.8674 -6.8427 H 1 noname 0.0430 34 H7 -11.0957 0.1322 -6.6878 H 1 noname 0.0430 35 H8 -8.1674 2.8255 -3.9779 H 1 noname 0.0332 36 H9 -7.2263 1.3135 -4.4089 H 1 noname 0.0332 37 H10 -8.8753 0.8413 -7.8388 H 1 noname 0.0394 38 H11 -8.9416 -0.4571 -6.6231 H 1 noname 0.0394 39 H12 -7.6573 0.7726 -6.5427 H 1 noname 0.0394 40 H13 -9.1212 2.9309 -1.4870 H 1 noname 0.0792 41 H14 -8.7474 1.6129 0.6169 H 1 noname 0.1522 42 H15 -6.6022 -0.9467 -3.5278 H 1 noname 0.0632 43 H16 -7.4145 -0.6697 1.3799 H 1 noname 0.0642 44 H17 -5.8543 -3.1726 -3.1810 H 1 noname 0.0329 45 H18 -5.6381 -3.8478 -1.5483 H 1 noname 0.0329 46 H19 -6.0907 -2.5095 0.4007 H 1 noname 0.0626 47 H20 -3.8804 -1.7115 -2.8381 H 1 noname 0.0470 48 H21 -3.6643 -2.3867 -1.2054 H 1 noname 0.0470 49 H22 -1.0297 -5.0759 -4.5177 H 1 noname 0.0638 50 H23 -1.5877 -1.6791 -2.1566 H 1 noname 0.0638 51 H24 1.1982 -4.3335 -5.0592 H 1 noname 0.0623 52 H25 0.6402 -0.9367 -2.6982 H 1 noname 0.0623 53 H26 2.0332 -2.2639 -4.1495 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 21 1 4 1 22 1 5 4 6 1 6 4 9 1 7 4 12 1 8 5 14 1 9 5 15 1 10 5 41 1 11 6 7 1 12 6 10 1 13 6 28 1 14 7 8 1 15 7 29 1 16 7 30 1 17 8 9 1 18 8 31 1 19 8 32 1 20 9 33 1 21 9 34 1 22 10 11 1 23 10 35 1 24 10 36 1 25 11 13 1 26 11 14 2 27 12 37 1 28 12 38 1 29 12 39 1 30 13 15 2 31 13 16 1 32 14 40 1 33 15 18 1 34 16 17 2 35 16 42 1 36 17 19 1 37 17 20 1 38 18 20 2 39 18 43 1 40 19 21 1 41 19 44 1 42 19 45 1 43 20 46 1 44 21 47 1 45 21 48 1 46 22 23 2 47 22 24 1 48 23 25 1 49 23 49 1 50 24 26 2 51 24 50 1 52 25 27 2 53 25 51 1 54 26 27 1 55 26 52 1 56 27 53 1 @SUBSTRUCTURE 1 noname 1