@MOLECULE 112500511 76 81 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.5384 -15.4675 3.4572 Cl 1 noname -0.0672 2 S1 -7.5041 -11.6209 8.8801 S 1 noname -0.0288 3 S2 -6.3409 -5.5426 4.1824 S 1 noname -0.0143 4 O1 -4.2361 -9.8471 3.1651 O.2 1 noname -0.2799 5 O2 -7.8873 -10.3823 9.9643 O.3 1 noname -0.1467 6 O3 -6.2871 -4.6664 5.6265 O.3 1 noname -0.1459 7 O4 -8.8111 -12.4676 8.5593 O.2 1 noname -0.1658 8 O5 -6.4035 -12.5692 9.5263 O.2 1 noname -0.1658 9 O6 -5.1291 -5.1043 3.2511 O.2 1 noname -0.1645 10 O7 -7.7147 -5.2513 3.4366 O.2 1 noname -0.1645 11 O8 -11.0824 -8.5636 -13.2564 O.2 1 noname -0.3025 12 N1 -5.2061 -12.1089 4.3151 N.3 1 noname -0.1279 13 N2 -6.1243 -8.0011 2.3251 N.2 1 noname -0.2468 14 N3 -6.4748 -13.0816 6.6902 N.2 1 noname -0.1489 15 N4 -6.7952 -7.1174 1.7409 N.3 1 noname 0.0160 16 N5 -6.3998 -14.0254 5.9029 N.2 1 noname -0.1604 17 N6 -8.4362 -7.0800 -7.8448 N.3 1 noname 0.0111 18 N7 -9.2918 -7.9140 -8.2604 N.2 1 noname -0.2858 19 C1 -5.7852 -9.9008 5.0454 C.2 1 noname 0.0299 20 C2 -6.4004 -9.0324 6.0212 C.2 1 noname 0.0307 21 C3 -5.7582 -11.2937 5.2240 C.2 1 noname 0.0834 22 C4 -6.8872 -10.9356 7.4163 C.2 1 noname 0.0894 23 C5 -6.2220 -7.2039 4.5227 C.2 1 noname 0.1473 24 C6 -6.9306 -9.5329 7.2357 C.2 1 noname 0.0271 25 C7 -6.5125 -7.6678 5.7514 C.2 1 noname 0.0530 26 C8 -5.1645 -9.3359 3.8278 C.2 1 noname 0.1192 27 C9 -6.3458 -11.7953 6.4171 C.2 1 noname 0.0800 28 C10 -5.8284 -8.0854 3.5456 C.2 1 noname 0.1220 29 C11 -7.0298 -7.1580 0.4299 C.2 1 noname -0.0219 30 C12 -7.5386 -7.0900 -2.3306 C.2 1 noname -0.0593 31 C13 -7.7188 -7.0793 -3.7836 C.2 1 noname -0.0595 32 C14 -7.7728 -6.0446 -0.0680 C.2 1 noname -0.0458 33 C15 -6.5431 -8.2460 -0.3663 C.2 1 noname -0.0458 34 C16 -8.0230 -6.0269 -1.4673 C.2 1 noname -0.0463 35 C17 -6.8121 -8.1906 -1.7377 C.2 1 noname -0.0463 36 C18 -7.1806 -8.1370 -4.6231 C.2 1 noname -0.0463 37 C19 -8.4043 -5.9839 -4.4222 C.2 1 noname -0.0463 38 C20 -8.0723 -7.0406 -6.5685 C.2 1 noname -0.0219 39 C21 -7.3363 -8.1422 -6.0250 C.2 1 noname -0.0460 40 C22 -8.5825 -5.9360 -5.8228 C.2 1 noname -0.0460 41 C23 -6.5196 -15.3160 6.1612 C.2 1 noname 0.0391 42 C24 -6.5686 -16.1528 4.9984 C.2 1 noname 0.0383 43 C25 -6.5669 -15.8810 7.4901 C.2 1 noname 0.0012 44 C26 -6.6429 -17.5632 5.1526 C.2 1 noname -0.0141 45 C27 -6.6373 -17.3007 7.6398 C.2 1 noname -0.0448 46 C28 -6.6684 -18.1057 6.4648 C.2 1 noname -0.0429 47 C29 -9.7899 -7.9454 -9.4309 C.2 1 noname 0.0072 48 C30 -9.3614 -7.1085 -10.4293 C.2 1 noname 0.0113 49 C31 -10.8317 -8.8129 -9.6526 C.2 1 noname 0.0113 50 C32 -9.7849 -7.2804 -11.6959 C.2 1 noname 0.0359 51 C33 -11.3280 -8.9699 -10.8962 C.2 1 noname 0.0359 52 C34 -10.7647 -8.2984 -12.0769 C.2 1 noname 0.0700 53 H1 -7.3239 -8.9134 7.9441 H 1 noname 0.0647 54 H2 -6.8047 -7.0434 6.4619 H 1 noname 0.0647 55 H3 -5.2846 -13.0281 4.6150 H 1 noname 0.1243 56 H4 -5.6649 -12.0054 3.4668 H 1 noname 0.1243 57 H5 -7.6302 -6.9793 2.2147 H 1 noname 0.1559 58 H6 -8.1058 -5.3022 0.5471 H 1 noname 0.0640 59 H7 -6.0262 -9.0222 0.0468 H 1 noname 0.0640 60 H8 -8.1874 -10.7716 10.8121 H 1 noname 0.2388 61 H9 -6.2967 -3.7070 5.4271 H 1 noname 0.2388 62 H10 -8.5520 -5.2544 -1.8722 H 1 noname 0.0629 63 H11 -6.4863 -8.9488 -2.3371 H 1 noname 0.0629 64 H12 -6.6719 -8.9033 -4.1822 H 1 noname 0.0629 65 H13 -8.7700 -5.2241 -3.8483 H 1 noname 0.0629 66 H14 -6.9503 -8.8814 -6.6125 H 1 noname 0.0640 67 H15 -9.0515 -5.1526 -6.2775 H 1 noname 0.0640 68 H16 -8.6841 -6.1893 -8.1380 H 1 noname 0.1559 69 H17 -6.5503 -15.2749 8.3104 H 1 noname 0.0646 70 H18 -6.6772 -18.1743 4.3366 H 1 noname 0.0639 71 H19 -6.6647 -17.7274 8.5659 H 1 noname 0.0623 72 H20 -6.7109 -19.1192 6.5711 H 1 noname 0.0623 73 H21 -8.7352 -6.3716 -10.2170 H 1 noname 0.0647 74 H22 -11.2186 -9.3237 -8.8979 H 1 noname 0.0647 75 H23 -9.4167 -6.6914 -12.4014 H 1 noname 0.0664 76 H24 -12.1090 -9.5656 -11.0205 H 1 noname 0.0664 @BOND 1 1 42 1 2 2 5 1 3 2 7 2 4 2 8 2 5 2 22 1 6 3 6 1 7 3 9 2 8 3 10 2 9 3 23 1 10 4 26 2 11 5 60 1 12 6 61 1 13 11 52 2 14 12 21 1 15 12 55 1 16 12 56 1 17 13 15 1 18 13 28 2 19 14 16 2 20 14 27 1 21 15 29 1 22 15 57 1 23 16 41 1 24 17 18 1 25 17 38 1 26 17 68 1 27 18 47 2 28 19 20 1 29 19 21 2 30 19 26 1 31 20 24 2 32 20 25 1 33 21 27 1 34 22 24 1 35 22 27 2 36 23 25 2 37 23 28 1 38 24 53 1 39 25 54 1 40 26 28 1 41 29 32 2 42 29 33 1 43 30 31 1 44 30 34 2 45 30 35 1 46 31 36 2 47 31 37 1 48 32 34 1 49 32 58 1 50 33 35 2 51 33 59 1 52 34 62 1 53 35 63 1 54 36 39 1 55 36 64 1 56 37 40 2 57 37 65 1 58 38 39 2 59 38 40 1 60 39 66 1 61 40 67 1 62 41 42 1 63 41 43 2 64 42 44 2 65 43 45 1 66 43 69 1 67 44 46 1 68 44 70 1 69 45 46 2 70 45 71 1 71 46 72 1 72 47 48 1 73 47 49 1 74 48 50 2 75 48 73 1 76 49 51 2 77 49 74 1 78 50 52 1 79 50 75 1 80 51 52 1 81 51 76 1 @SUBSTRUCTURE 1 noname 1