@MOLECULE 50394180 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 7.4296 4.8628 -11.7967 S 1 noname -0.1216 2 O1 8.9413 4.6843 -12.2560 O.2 1 noname -0.1996 3 O2 7.1059 6.4104 -11.6288 O.2 1 noname -0.1996 4 N1 6.3785 4.1794 -12.9917 N.3 1 noname -0.0106 5 C1 7.1868 4.0557 -10.2858 C.2 1 noname 0.0183 6 C2 5.9172 3.6169 -9.9284 C.2 1 noname 0.0165 7 C3 8.2613 3.8460 -9.4294 C.2 1 noname -0.0075 8 C4 5.7221 2.9685 -8.7145 C.2 1 noname -0.0050 9 C5 8.0662 3.1975 -8.2155 C.2 1 noname -0.0369 10 N2 4.4982 2.5455 -8.3700 N.3 1 noname 0.0324 11 C6 6.7966 2.7588 -7.8580 C.2 1 noname -0.0250 12 C7 4.5517 1.9542 -7.1687 C.2 1 noname 0.0891 13 N3 4.7868 0.6193 -6.9969 N.2 1 noname -0.2202 14 N4 4.3762 2.6270 -5.9879 N.2 1 noname -0.2331 15 C8 4.8509 -0.0288 -5.7796 C.2 1 noname 0.0290 16 C9 4.4138 2.1065 -4.7308 C.2 1 noname 0.0129 17 C10 5.1119 -1.4521 -5.7402 C.2 1 noname -0.0140 18 C11 4.6573 0.7285 -4.5735 C.2 1 noname -0.0161 19 C12 5.1742 -2.1522 -4.4832 C.2 1 noname -0.0083 20 C13 5.3089 -2.1962 -6.9577 C.2 1 noname -0.0330 21 C14 5.4018 -3.5519 -4.4758 C.2 1 noname 0.0327 22 C15 5.5735 -3.5894 -6.9508 C.2 1 noname 0.0004 23 N5 5.6000 -4.1613 -5.6960 N.2 1 noname -0.2568 24 N6 5.3744 -4.2699 -3.3170 N.3 1 noname -0.0950 25 C16 6.5632 -5.0680 -3.0367 C.3 1 noname 0.0310 26 C17 4.1297 -4.2897 -2.5345 C.3 1 noname 0.0310 27 C18 6.2658 -6.1758 -1.9712 C.3 1 noname 0.0713 28 C19 4.1095 -5.4788 -1.5183 C.3 1 noname 0.0713 29 O3 4.8755 -6.5754 -2.0749 O.3 1 noname -0.3721 30 C20 6.3325 -5.6304 -0.5326 C.3 1 noname -0.0229 31 C21 4.8946 -5.1532 -0.2350 C.3 1 noname -0.0229 32 H1 5.5953 4.7134 -13.3401 H 1 noname 0.1404 33 H2 6.5489 3.2468 -13.3401 H 1 noname 0.1404 34 H3 5.0746 3.7814 -10.6000 H 1 noname 0.0656 35 H4 9.2569 4.1901 -9.7096 H 1 noname 0.0639 36 H5 8.9088 3.0331 -7.5438 H 1 noname 0.0623 37 H6 3.6644 2.6554 -8.9292 H 1 noname 0.1373 38 H7 6.6437 2.2503 -6.9061 H 1 noname 0.0639 39 H8 4.2545 2.7696 -3.8804 H 1 noname 0.0841 40 H9 4.6937 0.2772 -3.5820 H 1 noname 0.0661 41 H10 5.0492 -1.6232 -3.5384 H 1 noname 0.0663 42 H11 5.2558 -1.6862 -7.9196 H 1 noname 0.0645 43 H12 5.7450 -4.1813 -7.8499 H 1 noname 0.0840 44 H13 6.7977 -5.5681 -3.9765 H 1 noname 0.0462 45 H14 7.2766 -4.3705 -2.5977 H 1 noname 0.0462 46 H15 4.1409 -3.3658 -1.9562 H 1 noname 0.0462 47 H16 3.3376 -4.4679 -3.2617 H 1 noname 0.0462 48 H17 6.9468 -7.0079 -2.1499 H 1 noname 0.0616 49 H18 3.0725 -5.7547 -1.3273 H 1 noname 0.0616 50 H19 6.5516 -6.4669 0.1310 H 1 noname 0.0294 51 H20 6.9814 -4.7546 -0.5381 H 1 noname 0.0294 52 H21 4.9177 -4.0691 -0.1246 H 1 noname 0.0294 53 H22 4.4949 -5.7743 0.5667 H 1 noname 0.0294 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 23 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 27 30 1 33 28 31 1 34 28 29 1 35 30 31 1 36 4 32 1 37 4 33 1 38 6 34 1 39 7 35 1 40 9 36 1 41 10 37 1 42 11 38 1 43 16 39 1 44 18 40 1 45 19 41 1 46 20 42 1 47 22 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1