@MOLECULE 116107 70 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4996 -1.2143 2.9772 Cl 1 noname -0.0713 2 C1 1.8793 -0.7678 3.1228 C.2 1 noname 0.0351 3 C2 1.3963 -0.0946 4.2860 C.2 1 noname 0.0289 4 C3 0.9397 -1.0469 2.0916 C.2 1 noname 0.0134 5 C4 2.3475 0.3522 5.3190 C.2 1 noname 0.0258 6 C5 0.0356 0.2853 4.4870 C.2 1 noname -0.0010 7 C6 -0.4412 -0.6707 2.2307 C.2 1 noname -0.0049 8 O1 2.5561 -0.3297 6.3456 O.2 1 noname -0.2929 9 N1 3.0526 1.6479 5.0954 N.3 1 noname -0.0646 10 C7 -0.8822 0.0008 3.4418 C.2 1 noname -0.0162 11 C8 -1.4066 -0.9560 1.1877 C.2 1 noname 0.0475 12 C9 3.6864 2.0773 6.3747 C.3 1 noname 0.0189 13 C10 2.3705 2.7193 4.2650 C.3 1 noname 0.0189 14 N2 -2.4783 -0.0925 1.1474 N.2 1 noname -0.2227 15 C11 -1.3650 -2.0451 0.2405 C.2 1 noname 0.0402 16 C12 2.7874 3.0278 7.2325 C.3 1 noname 0.0116 17 C13 1.8850 3.9840 5.0289 C.3 1 noname 0.0116 18 C14 -3.5350 -0.2094 0.2940 C.2 1 noname 0.0454 19 C15 -0.4381 -2.9815 0.0901 C.1 1 noname -0.0101 20 C16 -2.4695 -2.1480 -0.6274 C.2 1 noname 0.0369 21 N3 1.6860 3.7104 6.4778 N.3 1 noname -0.3006 22 N4 -3.4984 -1.2569 -0.5781 N.2 1 noname -0.2313 23 C17 0.3881 -3.8454 -0.0775 C.1 1 noname -0.0269 24 C18 -2.5124 -3.2343 -1.6019 C.3 1 noname 0.0467 25 C19 1.3216 4.9498 7.1622 C.3 1 noname -0.0005 26 C20 1.3101 -4.7902 -0.2485 C.2 1 noname -0.0258 27 C21 -3.7505 -4.0971 -1.3497 C.3 1 noname -0.0597 28 C22 0.8451 4.6283 8.5801 C.3 1 noname -0.0240 29 C23 2.5520 -4.7139 0.4568 C.2 1 noname 0.0129 30 C24 1.0877 -5.8999 -1.1312 C.2 1 noname -0.0243 31 C25 0.4637 5.9254 9.2964 C.3 1 noname 0.0581 32 N5 3.4727 -5.7222 0.2443 N.2 1 noname -0.2633 33 C26 2.0530 -6.9296 -1.3350 C.2 1 noname -0.0315 34 S1 -0.0969 5.5472 10.9645 S 1 noname 0.0427 35 C27 3.2659 -6.7929 -0.6034 C.2 1 noname 0.0173 36 O2 -0.3177 6.9007 11.7691 O.2 1 noname -0.1930 37 O3 -1.4669 4.7432 10.8937 O.2 1 noname -0.1930 38 C28 1.1432 4.5468 11.8019 C.3 1 noname 0.0459 39 N6 4.2245 -7.7194 -0.7394 N.3 1 noname -0.1209 40 H1 1.2803 -1.5528 1.1882 H 1 noname 0.0645 41 H2 -0.2905 0.7746 5.4048 H 1 noname 0.0631 42 H3 -1.9234 0.2973 3.5688 H 1 noname 0.0629 43 H4 3.8112 1.1592 6.9488 H 1 noname 0.0449 44 H5 4.5603 2.6559 6.0753 H 1 noname 0.0449 45 H6 3.1392 3.0671 3.5749 H 1 noname 0.0449 46 H7 1.4693 2.2412 3.8811 H 1 noname 0.0449 47 H8 2.2759 2.3958 7.9584 H 1 noname 0.0444 48 H9 3.4328 3.8372 7.5737 H 1 noname 0.0444 49 H10 2.6903 4.7170 4.9793 H 1 noname 0.0444 50 H11 0.8970 4.2327 4.6415 H 1 noname 0.0444 51 H12 -4.3650 0.4971 0.3082 H 1 noname 0.1061 52 H13 -2.6350 -2.7592 -2.5752 H 1 noname 0.0329 53 H14 -1.6356 -3.8505 -1.4028 H 1 noname 0.0329 54 H15 2.2421 5.5273 7.2477 H 1 noname 0.0431 55 H16 0.4718 5.3568 6.6141 H 1 noname 0.0431 56 H17 -3.9055 -4.2051 -0.2762 H 1 noname 0.0234 57 H18 -4.6229 -3.6202 -1.7966 H 1 noname 0.0234 58 H19 -3.6052 -5.0806 -1.7966 H 1 noname 0.0234 59 H20 -0.0694 4.0438 8.4797 H 1 noname 0.0292 60 H21 1.7008 4.2143 9.1133 H 1 noname 0.0292 61 H22 2.7924 -3.9023 1.1435 H 1 noname 0.0853 62 H23 0.1430 -5.9634 -1.6712 H 1 noname 0.0637 63 H24 1.3993 6.4825 9.3451 H 1 noname 0.0463 64 H25 -0.3709 6.3120 8.7115 H 1 noname 0.0463 65 H26 1.8748 -7.7686 -2.0077 H 1 noname 0.0656 66 H27 1.0214 4.6451 12.8806 H 1 noname 0.0426 67 H28 1.0208 3.5021 11.5161 H 1 noname 0.0426 68 H29 2.1384 4.8875 11.5161 H 1 noname 0.0426 69 H30 3.9779 -8.6974 -0.7906 H 1 noname 0.1257 70 H31 5.1936 -7.4395 -0.7906 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 28 31 1 34 29 32 1 35 30 33 2 36 31 34 1 37 32 35 2 38 33 35 1 39 34 36 2 40 34 37 2 41 34 38 1 42 35 39 1 43 4 40 1 44 6 41 1 45 10 42 1 46 12 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 16 47 1 51 16 48 1 52 17 49 1 53 17 50 1 54 18 51 1 55 24 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 27 56 1 60 27 57 1 61 27 58 1 62 28 59 1 63 28 60 1 64 29 61 1 65 30 62 1 66 31 63 1 67 31 64 1 68 33 65 1 69 38 66 1 70 38 67 1 71 38 68 1 72 39 69 1 73 39 70 1 @SUBSTRUCTURE 1 noname 1