@MOLECULE 125366 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 7.5998 0.4126 1.1957 S 1 noname -0.0613 2 O1 8.0118 -1.0800 0.8343 O.2 1 noname -0.1932 3 O2 8.4501 1.4256 0.3132 O.2 1 noname -0.1932 4 N1 5.9136 0.6404 0.8726 N.3 1 noname 0.0110 5 C1 7.9233 0.7187 2.9398 C.3 1 noname 0.0604 6 C2 5.1040 0.0603 2.0004 C.3 1 noname 0.0290 7 C3 5.6291 0.3014 -0.5585 C.3 1 noname 0.0290 8 C4 4.2647 -1.1838 1.6028 C.3 1 noname 0.0128 9 C5 4.1488 -0.0710 -0.7616 C.3 1 noname 0.0128 10 N2 3.6804 -1.1114 0.2272 N.3 1 noname -0.2963 11 C6 3.6522 -2.4789 -0.3343 C.3 1 noname 0.0251 12 C7 2.7747 -2.5537 -1.5134 C.2 1 noname -0.0294 13 C8 3.3329 -2.8068 -2.7774 C.2 1 noname 0.0174 14 C9 1.3869 -2.3570 -1.3586 C.2 1 noname 0.0031 15 N3 2.4975 -2.8237 -3.8527 N.2 1 noname -0.2456 16 C10 0.5178 -2.3138 -2.4693 C.2 1 noname 0.0131 17 C11 1.1502 -2.5747 -3.7395 C.2 1 noname 0.0633 18 C12 -0.8630 -1.9467 -2.3028 C.2 1 noname 0.0827 19 N4 0.5429 -2.3054 -4.9196 N.3 1 noname 0.0146 20 N5 -1.7054 -1.8592 -3.3789 N.2 1 noname -0.2172 21 N6 -1.3737 -1.6695 -1.0514 N.2 1 noname -0.2386 22 C13 0.5359 -1.0418 -5.4693 C.2 1 noname 0.0003 23 C14 -3.0372 -1.5938 -3.2260 C.2 1 noname 0.0964 24 C15 -2.6972 -1.4085 -0.8693 C.2 1 noname 0.0686 25 C16 -0.1252 -0.8541 -6.7084 C.2 1 noname 0.0053 26 C17 1.1509 0.1083 -4.8657 C.2 1 noname -0.0297 27 N7 -3.5140 -1.3959 -1.9645 N.2 1 noname -0.2274 28 N8 -3.8523 -1.5298 -4.2876 N.3 1 noname -0.0771 29 C18 -3.2311 -1.1483 0.4644 C.3 1 noname 0.0696 30 N9 -0.1410 0.4063 -7.2636 N.2 1 noname -0.2330 31 C19 1.1263 1.4002 -5.4472 C.2 1 noname -0.0041 32 C20 0.4499 1.5153 -6.6868 C.2 1 noname 0.0111 33 N10 0.3827 2.7035 -7.3027 N.3 1 noname -0.1183 34 C21 0.3190 2.7624 -8.6399 C.2 1 noname 0.1329 35 O3 0.2563 3.8708 -9.2144 O.2 1 noname -0.2760 36 C22 0.3227 1.5320 -9.4258 C.3 1 noname 0.0099 37 H1 8.0205 -0.2322 3.4636 H 1 noname 0.0440 38 H2 8.8477 1.2869 3.0436 H 1 noname 0.0440 39 H3 7.0976 1.2869 3.3682 H 1 noname 0.0440 40 H4 5.8368 -0.2837 2.7304 H 1 noname 0.0458 41 H5 4.3906 0.8392 2.2698 H 1 noname 0.0458 42 H6 5.8054 1.2172 -1.1228 H 1 noname 0.0458 43 H7 6.2131 -0.5931 -0.7751 H 1 noname 0.0458 44 H8 4.9553 -2.0265 1.5734 H 1 noname 0.0444 45 H9 3.4065 -1.2056 2.2744 H 1 noname 0.0444 46 H10 3.5702 0.8269 -0.5446 H 1 noname 0.0444 47 H11 4.0786 -0.5406 -1.7427 H 1 noname 0.0444 48 H12 4.6612 -2.6880 -0.6899 H 1 noname 0.0481 49 H13 3.1991 -3.1158 0.4254 H 1 noname 0.0481 50 H14 4.3981 -2.9873 -2.9215 H 1 noname 0.0843 51 H15 0.9760 -2.2355 -0.3563 H 1 noname 0.0635 52 H16 0.0841 -3.0654 -5.4014 H 1 noname 0.1358 53 H17 -0.6183 -1.6738 -7.2310 H 1 noname 0.0857 54 H18 1.6657 -0.0059 -3.9118 H 1 noname 0.0641 55 H19 -4.8533 -1.5057 -4.1550 H 1 noname 0.1273 56 H20 -3.4658 -1.5057 -5.2204 H 1 noname 0.1273 57 H21 -3.4321 -2.0948 0.9663 H 1 noname 0.0312 58 H22 -2.5038 -0.5779 1.0421 H 1 noname 0.0312 59 H23 -4.1562 -0.5779 0.3805 H 1 noname 0.0312 60 H24 1.6006 2.2567 -4.9682 H 1 noname 0.0656 61 H25 0.3801 3.5547 -6.7590 H 1 noname 0.1386 62 H26 0.3253 0.6726 -8.7553 H 1 noname 0.0324 63 H27 -0.5672 1.4997 -10.0544 H 1 noname 0.0324 64 H28 1.2128 1.5051 -10.0544 H 1 noname 0.0324 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 11 48 1 52 11 49 1 53 13 50 1 54 14 51 1 55 19 52 1 56 25 53 1 57 26 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 29 59 1 63 31 60 1 64 33 61 1 65 36 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1