@MOLECULE 174656 86 92 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.3437 -4.9731 -1.0763 Cl 1 noname -0.0786 2 C1 5.4364 -3.3134 -1.3643 C.2 1 noname 0.0159 3 C2 4.2848 -2.5360 -1.3255 C.2 1 noname -0.0033 4 C3 6.6643 -2.7234 -1.6403 C.2 1 noname -0.0033 5 C4 4.3611 -1.1685 -1.5628 C.2 1 noname 0.0233 6 C5 6.7406 -1.3559 -1.8775 C.2 1 noname 0.0233 7 C6 5.5890 -0.5785 -1.8388 C.2 1 noname 0.0222 8 S1 5.6840 1.1235 -2.1340 S 1 noname -0.1138 9 O1 7.0628 1.4610 -2.8503 O.2 1 noname -0.1972 10 O2 5.5986 1.9066 -0.7529 O.2 1 noname -0.1972 11 N1 4.3702 1.6067 -3.1539 N.3 1 noname 0.0121 12 C7 3.9804 2.9780 -2.8297 C.3 1 noname 0.0305 13 C8 4.7882 1.5369 -4.5531 C.3 1 noname 0.0282 14 C9 5.1987 3.9351 -3.0590 C.3 1 noname -0.0227 15 C10 3.2387 2.9973 -1.4539 C.3 1 noname -0.0227 16 C11 5.1962 0.1018 -4.8925 C.3 1 noname -0.0346 17 C12 3.8283 0.6315 -5.3276 C.3 1 noname -0.0346 18 C13 5.7455 4.6778 -1.7921 C.3 1 noname 0.0075 19 C14 3.6767 4.1520 -0.5060 C.3 1 noname 0.0075 20 N2 5.1156 4.2735 -0.5505 N.3 1 noname -0.0577 21 C15 5.8454 3.8791 0.5300 C.2 1 noname 0.0951 22 N3 5.5305 2.7432 1.1845 N.2 1 noname -0.2307 23 N4 6.9087 4.5771 0.9827 N.2 1 noname -0.2373 24 C16 6.2362 2.2672 2.2412 C.2 1 noname 0.0512 25 C17 7.6376 4.1928 2.0642 C.2 1 noname 0.0565 26 N5 5.8680 1.0729 2.7856 N.2 1 noname -0.2040 27 C18 7.3554 2.9862 2.7447 C.2 1 noname -0.0118 28 N6 8.5515 5.0877 2.4341 N.3 1 noname -0.0853 29 C19 6.5494 0.5051 3.8325 C.2 1 noname 0.0301 30 C20 8.0646 2.4223 3.8522 C.2 1 noname -0.0135 31 C21 9.8955 4.9872 1.9047 C.3 1 noname 0.0365 32 C22 7.9592 6.2042 3.1309 C.3 1 noname 0.0284 33 C23 6.1439 -0.7234 4.3407 C.2 1 noname -0.0382 34 C24 7.6670 1.1713 4.3960 C.2 1 noname -0.0099 35 C25 10.5067 6.4039 1.8254 C.3 1 noname 0.0625 36 C26 9.8474 4.3735 0.5040 C.3 1 noname -0.0469 37 C27 8.2135 7.3854 2.1481 C.3 1 noname 0.0599 38 C28 5.5314 -1.6523 3.5075 C.2 1 noname -0.0113 39 C29 6.3509 -1.0231 5.6821 C.2 1 noname -0.0221 40 O3 9.5679 7.4934 1.6112 O.3 1 noname -0.3783 41 C30 5.1260 -2.8809 4.0158 C.2 1 noname -0.0052 42 C31 5.9454 -2.2517 6.1904 C.2 1 noname -0.0188 43 C32 5.3329 -3.1806 5.3572 C.2 1 noname 0.0214 44 C33 4.4827 -3.8565 3.1406 C.3 1 noname 0.0708 45 O4 4.9391 -4.3738 5.8508 O.3 1 noname -0.2736 46 O5 5.2553 -5.0475 3.1108 O.3 1 noname -0.3914 47 C34 3.6043 -4.2728 6.3246 C.3 1 noname 0.0423 48 H1 3.3219 -2.9987 -1.1091 H 1 noname 0.0638 49 H2 7.5673 -3.3330 -1.6707 H 1 noname 0.0638 50 H3 3.4580 -0.5588 -1.5324 H 1 noname 0.0639 51 H4 7.7035 -0.8932 -2.0939 H 1 noname 0.0639 52 H5 3.2297 3.3201 -3.5421 H 1 noname 0.0482 53 H6 5.2136 2.5326 -4.6783 H 1 noname 0.0481 54 H7 6.0131 3.2900 -3.3884 H 1 noname 0.0296 55 H8 4.8267 4.7217 -3.7156 H 1 noname 0.0296 56 H9 2.1904 3.1875 -1.6843 H 1 noname 0.0296 57 H10 3.5270 2.0759 -0.9480 H 1 noname 0.0296 58 H11 5.9358 -0.0034 -5.6862 H 1 noname 0.0283 59 H12 5.1869 -0.6010 -4.0594 H 1 noname 0.0283 60 H13 2.9752 0.2555 -4.7630 H 1 noname 0.0283 61 H14 3.7240 0.8530 -6.3897 H 1 noname 0.0283 62 H15 6.7887 4.3858 -1.6714 H 1 noname 0.0436 63 H16 5.4828 5.7306 -1.8961 H 1 noname 0.0436 64 H17 3.2907 5.0879 -0.9099 H 1 noname 0.0436 65 H18 3.4385 3.8604 0.5169 H 1 noname 0.0436 66 H19 8.9145 2.9499 4.2850 H 1 noname 0.0632 67 H20 10.4533 4.3421 2.5835 H 1 noname 0.0492 68 H21 6.8883 6.0114 3.1943 H 1 noname 0.0459 69 H22 8.5398 6.3596 4.0402 H 1 noname 0.0459 70 H23 8.2102 0.7301 5.2316 H 1 noname 0.0645 71 H24 10.9364 6.6121 2.8052 H 1 noname 0.0582 72 H25 11.1395 6.4200 0.9381 H 1 noname 0.0582 73 H26 9.8501 3.2864 0.5834 H 1 noname 0.0247 74 H27 8.9394 4.6984 -0.0041 H 1 noname 0.0247 75 H28 10.7183 4.6984 -0.0652 H 1 noname 0.0247 76 H29 7.5950 7.1992 1.2701 H 1 noname 0.0580 77 H30 8.0827 8.3025 2.7224 H 1 noname 0.0580 78 H31 5.3691 -1.4173 2.4556 H 1 noname 0.0634 79 H32 6.8311 -0.2947 6.3355 H 1 noname 0.0630 80 H33 6.1077 -2.4867 7.2423 H 1 noname 0.0650 81 H34 3.5293 -4.1218 3.5977 H 1 noname 0.0615 82 H35 4.5080 -3.4501 2.1295 H 1 noname 0.0615 83 H36 5.4398 -5.3319 4.0090 H 1 noname 0.2105 84 H37 3.6046 -4.2728 7.4146 H 1 noname 0.0535 85 H38 3.1590 -3.3465 5.9614 H 1 noname 0.0535 86 H39 3.0247 -5.1214 5.9614 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 2 11 8 11 1 12 11 12 1 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 17 1 21 18 20 1 22 19 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 24 27 1 30 25 28 1 31 25 27 1 32 26 29 1 33 27 30 2 34 31 28 1 35 28 32 1 36 29 33 1 37 29 34 2 38 30 34 1 39 31 35 1 40 31 36 1 41 32 37 1 42 33 38 2 43 33 39 1 44 35 40 1 45 37 40 1 46 38 41 1 47 39 42 2 48 41 43 2 49 41 44 1 50 42 43 1 51 43 45 1 52 44 46 1 53 45 47 1 54 3 48 1 55 4 49 1 56 5 50 1 57 6 51 1 58 12 52 1 59 13 53 1 60 14 54 1 61 14 55 1 62 15 56 1 63 15 57 1 64 16 58 1 65 16 59 1 66 17 60 1 67 17 61 1 68 18 62 1 69 18 63 1 70 19 64 1 71 19 65 1 72 30 66 1 73 31 67 1 74 32 68 1 75 32 69 1 76 34 70 1 77 35 71 1 78 35 72 1 79 36 73 1 80 36 74 1 81 36 75 1 82 37 76 1 83 37 77 1 84 38 78 1 85 39 79 1 86 42 80 1 87 44 81 1 88 44 82 1 89 46 83 1 90 47 84 1 91 47 85 1 92 47 86 1 @SUBSTRUCTURE 1 noname 1