@MOLECULE 50304678 72 77 1 SMALL USER_CHARGES @ATOM 1 S1 8.0059 -0.7366 -10.0722 S 1 noname -0.0613 2 O1 9.2244 -0.2308 -9.1848 O.2 1 noname -0.1932 3 O2 8.4869 -1.9356 -10.9990 O.2 1 noname -0.1932 4 N1 6.7271 -1.2825 -9.0394 N.3 1 noname 0.0110 5 C1 7.4107 0.6154 -11.1007 C.3 1 noname 0.0604 6 C2 7.2377 -2.3906 -8.1483 C.3 1 noname 0.0290 7 C3 6.0324 -0.0976 -8.4343 C.3 1 noname 0.0290 8 C4 7.3529 -2.0165 -6.6233 C.3 1 noname 0.0128 9 C5 5.3579 -0.4611 -7.0897 C.3 1 noname 0.0128 10 N2 6.2844 -1.1198 -6.1182 N.3 1 noname -0.2955 11 C6 6.8311 -0.1623 -5.1212 C.3 1 noname 0.0330 12 C7 5.7339 0.4766 -4.4190 C.2 1 noname 0.0517 13 S2 4.4431 -0.4457 -3.6518 S.3 1 noname -0.1973 14 C8 5.3653 1.8293 -4.4253 C.2 1 noname 0.0404 15 C9 3.4688 0.9557 -3.2807 C.2 1 noname -0.0016 16 C10 4.1545 2.0755 -3.7590 C.2 1 noname 0.0859 17 C11 2.2764 1.0882 -2.5464 C.2 1 noname 0.0731 18 N3 3.6705 3.3091 -3.4695 N.2 1 noname -0.2425 19 N4 1.9056 2.3643 -2.2756 N.2 1 noname -0.2329 20 N5 1.5421 0.0874 -2.0142 N.3 1 noname -0.0825 21 C12 2.5577 3.4799 -2.6653 C.2 1 noname 0.0789 22 C13 0.0816 0.1285 -2.2121 C.3 1 noname 0.0311 23 C14 2.2598 -0.8471 -1.1454 C.3 1 noname 0.0311 24 C15 2.1148 4.7390 -2.1659 C.2 1 noname -0.0185 25 C16 -0.6474 -0.8314 -1.2185 C.3 1 noname 0.0713 26 C17 1.2820 -1.6998 -0.2804 C.3 1 noname 0.0713 27 C18 0.9450 4.8340 -1.3180 C.2 1 noname -0.0118 28 C19 2.8414 5.9251 -2.5089 C.2 1 noname -0.0118 29 O3 0.1175 -0.8905 0.0135 O.3 1 noname -0.3721 30 C20 -0.5849 -2.2784 -1.7377 C.3 1 noname -0.0229 31 C21 0.6906 -2.8633 -1.0936 C.3 1 noname -0.0229 32 C22 0.4879 6.1075 -0.8547 C.2 1 noname -0.0223 33 C23 2.3948 7.2026 -2.0523 C.2 1 noname -0.0223 34 C24 1.2229 7.2654 -1.2407 C.2 1 noname -0.0033 35 N6 0.7952 8.4649 -0.8237 N.3 1 noname -0.1344 36 C25 1.0193 9.5535 -1.5723 C.2 1 noname 0.0375 37 O4 0.6203 10.6725 -1.1833 O.2 1 noname -0.2749 38 N7 1.6710 9.4426 -2.7379 N.3 1 noname -0.0607 39 C26 1.9067 10.5880 -3.5256 C.3 1 noname -0.0076 40 H1 7.0539 1.4257 -10.4649 H 1 noname 0.0440 41 H2 8.2234 0.9782 -11.7300 H 1 noname 0.0440 42 H3 6.5943 0.2610 -11.7300 H 1 noname 0.0440 43 H4 6.4821 -3.1732 -8.2170 H 1 noname 0.0458 44 H5 8.2531 -2.5814 -8.4959 H 1 noname 0.0458 45 H6 6.8179 0.6239 -8.2097 H 1 noname 0.0458 46 H7 5.2340 0.1644 -9.1285 H 1 noname 0.0458 47 H8 7.2194 -2.9412 -6.0618 H 1 noname 0.0444 48 H9 8.2695 -1.4376 -6.5100 H 1 noname 0.0444 49 H10 5.0722 0.4804 -6.6207 H 1 noname 0.0444 50 H11 4.5988 -1.2101 -7.3153 H 1 noname 0.0444 51 H12 7.3745 -0.7454 -4.3776 H 1 noname 0.0489 52 H13 7.3417 0.6250 -5.6758 H 1 noname 0.0489 53 H14 5.9596 2.6101 -4.8999 H 1 noname 0.0657 54 H15 -0.2158 1.1466 -1.9606 H 1 noname 0.0462 55 H16 -0.0848 -0.2550 -3.2187 H 1 noname 0.0462 56 H17 2.7741 -1.5281 -1.8235 H 1 noname 0.0462 57 H18 2.8342 -0.2187 -0.4648 H 1 noname 0.0462 58 H19 -1.6613 -0.4756 -1.0355 H 1 noname 0.0616 59 H20 1.7916 -2.0263 0.6261 H 1 noname 0.0616 60 H21 0.4017 3.9357 -1.0249 H 1 noname 0.0630 61 H22 3.7403 5.8550 -3.1214 H 1 noname 0.0630 62 H23 -1.4419 -2.8154 -1.3311 H 1 noname 0.0294 63 H24 -0.4279 -2.2390 -2.8156 H 1 noname 0.0294 64 H25 1.3917 -3.0992 -1.8942 H 1 noname 0.0294 65 H26 0.3852 -3.6384 -0.3907 H 1 noname 0.0294 66 H27 -0.3971 6.1932 -0.2242 H 1 noname 0.0639 67 H28 2.9368 8.1103 -2.3175 H 1 noname 0.0639 68 H29 0.3040 8.5485 0.0548 H 1 noname 0.1384 69 H30 1.9762 8.5206 -3.0152 H 1 noname 0.1320 70 H31 2.0832 11.4455 -2.8762 H 1 noname 0.0397 71 H32 2.7813 10.4227 -4.1548 H 1 noname 0.0397 72 H33 1.0379 10.7814 -4.1548 H 1 noname 0.0397 @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 1 14 12 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 16 2 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 2 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 33 2 37 30 31 1 38 32 34 2 39 33 34 1 40 34 35 1 41 35 36 1 42 36 37 2 43 36 38 1 44 38 39 1 45 5 40 1 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 7 45 1 51 7 46 1 52 8 47 1 53 8 48 1 54 9 49 1 55 9 50 1 56 11 51 1 57 11 52 1 58 14 53 1 59 22 54 1 60 22 55 1 61 23 56 1 62 23 57 1 63 25 58 1 64 26 59 1 65 27 60 1 66 28 61 1 67 30 62 1 68 30 63 1 69 31 64 1 70 31 65 1 71 32 66 1 72 33 67 1 73 35 68 1 74 38 69 1 75 39 70 1 76 39 71 1 77 39 72 1 @SUBSTRUCTURE 1 noname 1