@MOLECULE 72710750 75 83 1 SMALL USER_CHARGES @ATOM 1 S1 2.4908 1.0014 -2.4649 S.3 1 noname -0.0537 2 S2 3.8247 2.8192 5.9773 S.3 1 noname -0.0776 3 S3 1.6737 2.4644 -3.7402 S.3 1 noname -0.0523 4 S4 5.0164 2.1949 7.5639 S.3 1 noname -0.0927 5 O1 4.5973 1.4701 0.7652 O.3 1 noname -0.3885 6 O2 2.5811 3.8112 3.6389 O.3 1 noname -0.3885 7 O3 5.1272 3.0410 -1.3337 O.2 1 noname -0.2814 8 O4 0.2096 4.2837 -1.0551 O.2 1 noname -0.2784 9 O5 6.1737 3.4932 3.3516 O.2 1 noname -0.2829 10 O6 5.1347 -1.1447 5.3690 O.2 1 noname -0.2870 11 O7 1.8208 5.2286 -4.8220 O.2 1 noname -0.2857 12 N1 1.8234 2.7791 -0.6121 N.3 1 noname -0.0262 13 N2 4.3630 0.7526 4.3076 N.3 1 noname -0.0342 14 N3 0.0283 2.2555 0.9430 N.3 1 noname -0.1311 15 N4 2.3451 -0.6327 3.9456 N.3 1 noname -0.1311 16 N5 3.3737 4.0640 -2.4665 N.3 1 noname -0.0396 17 N6 6.7994 1.9330 4.8861 N.3 1 noname -0.0549 18 C1 2.1739 1.3249 1.2887 C.3 1 noname 0.0706 19 C2 2.5267 1.4439 2.9060 C.3 1 noname 0.0706 20 C3 1.3939 2.5767 0.7282 C.3 1 noname 0.0866 21 C4 3.3316 1.1607 0.2096 C.3 1 noname 0.1054 22 C5 3.3426 0.2318 3.4349 C.3 1 noname 0.0865 23 C6 3.3888 2.6820 3.2860 C.3 1 noname 0.1053 24 C7 2.9680 2.0424 -1.0358 C.3 1 noname 0.1864 25 C8 4.4192 2.1849 4.3576 C.3 1 noname 0.1860 26 C9 1.0632 0.3274 1.0514 C.2 1 noname -0.0568 27 C10 1.2823 1.2904 3.7292 C.2 1 noname -0.0568 28 C11 -0.1765 0.9547 0.9256 C.2 1 noname -0.0268 29 C12 1.2210 0.0053 4.2503 C.2 1 noname -0.0268 30 C13 3.9142 3.0658 -1.6124 C.2 1 noname 0.0672 31 C14 1.2461 3.7059 -1.4519 C.2 1 noname 0.0748 32 C15 1.9237 4.0037 -2.7730 C.3 1 noname 0.2164 33 C16 5.8408 2.5991 4.1586 C.2 1 noname 0.0609 34 C17 5.3550 -0.0088 4.9047 C.2 1 noname 0.0622 35 C18 1.0815 -1.0729 1.1729 C.2 1 noname -0.0567 36 C19 0.1391 2.1113 3.8110 C.2 1 noname -0.0567 37 C20 6.7550 0.4960 4.8392 C.3 1 noname 0.0797 38 C21 -1.4065 0.2740 0.9997 C.2 1 noname -0.0659 39 C22 0.0507 -0.5218 4.8242 C.2 1 noname -0.0659 40 C23 -0.1319 -1.7790 1.3338 C.2 1 noname -0.0894 41 C24 1.3689 5.0996 -3.6502 C.2 1 noname 0.1600 42 C25 -1.0858 1.5543 4.2348 C.2 1 noname -0.0894 43 C26 4.2718 5.0861 -2.9846 C.3 1 noname -0.0033 44 C27 -1.3714 -1.1084 1.2663 C.2 1 noname -0.0642 45 C28 -1.1314 0.2405 4.7382 C.2 1 noname -0.0642 46 C29 7.7371 2.6290 5.7219 C.3 1 noname -0.0051 47 C30 0.4256 6.1666 -3.3418 C.3 1 noname -0.0022 48 H1 1.6051 3.4948 1.2796 H 1 noname 0.0656 49 H2 3.4000 0.1181 -0.0822 H 1 noname 0.0645 50 H3 3.8476 -0.3008 2.6310 H 1 noname 0.0656 51 H4 3.9080 3.0305 2.4058 H 1 noname 0.0645 52 H5 -0.6210 2.8809 1.3020 H 1 noname 0.1298 53 H6 2.3909 -1.5986 3.8622 H 1 noname 0.1298 54 H7 5.2429 1.3126 0.0511 H 1 noname 0.2106 55 H8 1.9684 -1.5594 1.2413 H 1 noname 0.0626 56 H9 0.1529 3.0599 3.4493 H 1 noname 0.0626 57 H10 3.1972 4.5355 3.8690 H 1 noname 0.2106 58 H11 7.1383 0.1940 3.8603 H 1 noname 0.0532 59 H12 7.4025 0.0269 5.5846 H 1 noname 0.0532 60 H13 -2.3029 0.7725 0.9444 H 1 noname 0.0639 61 H14 0.0355 -1.4620 5.2242 H 1 noname 0.0639 62 H15 -0.1110 -2.7781 1.5280 H 1 noname 0.0622 63 H16 -1.9435 2.0971 4.1469 H 1 noname 0.0622 64 H17 4.6932 5.6703 -2.1655 H 1 noname 0.0400 65 H18 3.8104 5.8369 -3.6125 H 1 noname 0.0400 66 H19 5.0663 4.6481 -3.6006 H 1 noname 0.0400 67 H20 -2.2413 -1.6147 1.4499 H 1 noname 0.0623 68 H21 -2.0246 -0.1715 5.0066 H 1 noname 0.0623 69 H22 7.6000 3.7111 5.7037 H 1 noname 0.0399 70 H23 7.6151 2.3230 6.7562 H 1 noname 0.0399 71 H24 8.7602 2.3876 5.4695 H 1 noname 0.0399 72 H25 4.7512 0.8738 7.4006 H 1 noname 0.1149 73 H26 0.0332 6.1196 -2.3333 H 1 noname 0.0311 74 H27 -0.3990 6.1397 -4.0541 H 1 noname 0.0311 75 H28 0.9162 7.1213 -3.5315 H 1 noname 0.0311 @BOND 1 1 3 1 2 1 24 1 3 2 4 1 4 25 2 1 5 3 32 1 6 4 72 1 7 21 5 1 8 5 54 1 9 23 6 1 10 6 57 1 11 7 30 2 12 8 31 2 13 9 33 2 14 10 34 2 15 11 41 2 16 12 20 1 17 12 24 1 18 12 31 1 19 13 22 1 20 13 25 1 21 13 34 1 22 14 20 1 23 14 28 1 24 14 52 1 25 15 22 1 26 15 29 1 27 15 53 1 28 16 30 1 29 16 32 1 30 16 43 1 31 17 33 1 32 17 37 1 33 17 46 1 34 18 19 1 35 18 20 1 36 18 21 1 37 18 26 1 38 19 22 1 39 19 23 1 40 19 27 1 41 20 48 1 42 21 24 1 43 21 49 1 44 22 50 1 45 23 25 1 46 23 51 1 47 24 30 1 48 25 33 1 49 26 28 1 50 26 35 2 51 27 29 1 52 27 36 2 53 28 38 2 54 29 39 2 55 31 32 1 56 32 41 1 57 34 37 1 58 35 40 1 59 35 55 1 60 36 42 1 61 36 56 1 62 37 58 1 63 37 59 1 64 38 44 1 65 38 60 1 66 39 45 1 67 39 61 1 68 40 44 2 69 40 62 1 70 41 47 1 71 42 45 2 72 42 63 1 73 43 64 1 74 43 65 1 75 43 66 1 76 44 67 1 77 45 68 1 78 46 69 1 79 46 70 1 80 46 71 1 81 47 73 1 82 47 74 1 83 47 75 1 @SUBSTRUCTURE 1 noname 1