@MOLECULE 72942038 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 -1.6545 -11.1004 -4.3315 S 1 noname -0.1185 2 O1 -3.4473 -9.3555 -1.2394 O.3 1 noname -0.3915 3 O2 -0.5558 -11.6014 -5.3659 O.2 1 noname -0.1991 4 O3 -1.5331 -11.9350 -2.9836 O.2 1 noname -0.1991 5 N1 2.8877 2.2059 -1.7117 N.3 1 noname -0.0226 6 N2 2.1837 -3.4538 -1.5958 N.3 1 noname 0.0108 7 N3 3.5363 1.1424 -2.0890 N.2 1 noname -0.3210 8 N4 0.9714 -6.7832 -4.7457 N.3 1 noname 0.0326 9 N5 1.5581 -5.0909 -3.1955 N.2 1 noname -0.2310 10 N6 0.3348 -4.5298 -5.0949 N.2 1 noname -0.2565 11 N7 -3.2319 -11.3261 -5.0102 N.3 1 noname -0.0102 12 C1 1.7605 0.5314 -0.8971 C.2 1 noname -0.0226 13 C2 2.9007 0.0801 -1.5811 C.2 1 noname 0.0075 14 C3 1.7968 1.9142 -0.9668 C.2 1 noname -0.0630 15 C4 2.2046 -2.1773 -1.1439 C.2 1 noname -0.0098 16 C5 3.1954 -1.2977 -1.6946 C.2 1 noname 0.0010 17 C6 0.8160 -0.3164 -0.2596 C.2 1 noname -0.0294 18 C7 1.0746 -1.7059 -0.3919 C.2 1 noname -0.0392 19 C8 0.8579 2.8562 -0.3646 C.3 1 noname 0.0195 20 C9 -1.4064 -9.4217 -3.9947 C.2 1 noname 0.0298 21 C10 -2.3163 -8.7297 -3.2039 C.2 1 noname 0.0082 22 C11 1.5530 -3.7817 -2.7765 C.2 1 noname 0.0408 23 C12 -0.0979 -7.4163 -4.2442 C.2 1 noname -0.0037 24 C13 3.2794 3.5191 -2.0434 C.3 1 noname -0.0369 25 C14 -0.2972 -8.7650 -4.5149 C.2 1 noname 0.0200 26 C15 3.4955 -3.9708 -1.6043 C.3 1 noname -0.0019 27 C16 -2.1169 -7.3809 -2.9333 C.2 1 noname -0.0249 28 C17 -1.0077 -6.7242 -3.4535 C.2 1 noname -0.0217 29 C18 -3.4813 -9.4194 -2.6576 C.3 1 noname 0.0698 30 C19 0.9550 -5.5013 -4.3559 C.2 1 noname 0.0847 31 C20 0.9011 -2.7783 -3.5570 C.2 1 noname -0.0235 32 C21 0.2818 -3.2042 -4.7520 C.2 1 noname 0.0086 33 H1 4.0489 -1.6411 -2.1351 H 1 noname 0.0663 34 H2 0.0128 0.0458 0.2544 H 1 noname 0.0630 35 H3 0.4500 -2.3786 0.0528 H 1 noname 0.0639 36 H4 -0.1421 2.6742 -0.7582 H 1 noname 0.0293 37 H5 0.8525 2.7224 0.7172 H 1 noname 0.0293 38 H6 1.1624 3.8753 -0.6032 H 1 noname 0.0293 39 H7 3.2889 3.6326 -3.1274 H 1 noname 0.0453 40 H8 2.5748 4.2289 -1.6099 H 1 noname 0.0453 41 H9 4.2773 3.7111 -1.6493 H 1 noname 0.0453 42 H10 0.3704 -9.2729 -5.0951 H 1 noname 0.0656 43 H11 3.4787 -4.9982 -1.9681 H 1 noname 0.0403 44 H12 3.9007 -3.9501 -0.5927 H 1 noname 0.0403 45 H13 4.1210 -3.3638 -2.2588 H 1 noname 0.0403 46 H14 -2.7846 -6.8731 -2.3530 H 1 noname 0.0627 47 H15 -0.8615 -5.7345 -3.2549 H 1 noname 0.0639 48 H16 1.7805 -7.2092 -4.4221 H 1 noname 0.1373 49 H17 -4.3906 -8.9407 -3.0212 H 1 noname 0.0615 50 H18 -3.4679 -10.4622 -2.9747 H 1 noname 0.0615 51 H19 0.8840 -1.8012 -3.2650 H 1 noname 0.0672 52 H20 -0.1988 -2.5340 -5.3522 H 1 noname 0.0841 53 H21 -3.9401 -11.0936 -4.3110 H 1 noname 0.1404 54 H22 -3.3432 -12.3008 -5.2967 H 1 noname 0.1404 55 H23 -4.2293 -9.8184 -0.8727 H 1 noname 0.2105 @BOND 1 1 3 2 2 1 4 2 3 1 11 1 4 1 20 1 5 2 29 1 6 2 55 1 7 5 7 1 8 5 14 1 9 5 24 1 10 6 15 1 11 6 22 1 12 6 26 1 13 7 13 2 14 8 23 1 15 8 30 1 16 8 48 1 17 9 22 2 18 9 30 1 19 10 30 2 20 10 32 1 21 11 53 1 22 11 54 1 23 12 13 1 24 12 14 2 25 12 17 1 26 13 16 1 27 14 19 1 28 15 16 2 29 15 18 1 30 16 33 1 31 17 18 2 32 17 34 1 33 18 35 1 34 19 36 1 35 19 37 1 36 19 38 1 37 20 21 2 38 20 25 1 39 21 27 1 40 21 29 1 41 22 31 1 42 23 25 2 43 23 28 1 44 24 39 1 45 24 40 1 46 24 41 1 47 25 42 1 48 26 43 1 49 26 44 1 50 26 45 1 51 27 28 2 52 27 46 1 53 28 47 1 54 29 49 1 55 29 50 1 56 31 32 2 57 31 51 1 58 32 52 1 @SUBSTRUCTURE 1 noname 1