@MOLECULE 72941782 78 81 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.5299 5.8337 6.6220 Cl 1 noname -0.0786 2 S1 -4.0786 6.8842 0.5394 S 1 noname -0.1185 3 O1 -8.1821 4.6197 -5.3810 O.3 1 noname -0.2034 4 O2 -8.9655 6.2049 -3.8654 O.2 1 noname -0.2565 5 O3 -13.9821 6.3941 -2.7535 O.3 1 noname -0.2091 6 O4 -2.8791 7.8063 0.0505 O.2 1 noname -0.1986 7 O5 -5.4608 7.6151 0.2503 O.2 1 noname -0.1986 8 O6 -14.6641 6.7685 -4.8670 O.2 1 noname -0.2570 9 O7 -12.4325 9.8275 -2.5086 O.3 1 noname -0.2257 10 O8 -10.4797 10.1155 -2.2997 O.2 1 noname -0.2568 11 N1 -4.8410 4.4655 -3.8330 N.3 1 noname -0.2993 12 N2 -4.0330 5.3773 -0.3132 N.3 1 noname -0.0005 13 N3 -12.2193 3.8632 -6.2403 N.3 1 noname -0.0460 14 N4 -11.4032 9.6022 -1.8088 N.2 1 noname -0.2087 15 C1 -6.8533 5.2019 -5.2781 C.3 1 noname 0.0804 16 C2 -6.2283 5.0034 -3.8503 C.3 1 noname 0.0253 17 C3 -5.9654 4.5666 -6.3886 C.3 1 noname -0.0236 18 C4 -5.2825 3.2093 -6.0379 C.3 1 noname -0.0379 19 C5 -4.6588 3.2063 -4.6038 C.3 1 noname -0.0015 20 C6 -4.4169 4.2558 -2.4497 C.3 1 noname 0.0122 21 C7 -4.4572 5.5870 -1.6965 C.3 1 noname 0.0262 22 C8 -11.6857 5.0965 -3.8639 C.3 1 noname 0.0486 23 C9 -10.5909 4.8231 -4.8410 C.2 1 noname 0.0730 24 C10 -9.2259 5.2690 -4.6520 C.2 1 noname 0.1078 25 C11 -12.9684 5.3033 -4.5675 C.2 1 noname 0.0725 26 C12 -10.9245 4.0983 -5.9337 C.2 1 noname -0.0547 27 C13 -11.3773 6.0258 -2.7170 C.2 1 noname -0.0346 28 C14 -13.2009 4.6120 -5.6989 C.2 1 noname -0.0548 29 C15 -9.8936 3.5744 -6.7749 C.3 1 noname -0.0289 30 C16 -11.5954 7.4483 -2.8096 C.2 1 noname -0.0028 31 C17 -10.7526 5.4800 -1.5302 C.2 1 noname -0.0560 32 C18 -13.8943 6.1733 -4.0824 C.2 1 noname 0.1060 33 C19 -14.4852 4.6719 -6.3248 C.3 1 noname -0.0289 34 C20 -3.9254 6.5909 2.2374 C.2 1 noname 0.0220 35 C21 -11.1987 8.3152 -1.7377 C.2 1 noname 0.0201 36 C22 -10.3451 6.3345 -0.4579 C.2 1 noname -0.0447 37 C23 -10.5739 7.7357 -0.5894 C.2 1 noname -0.0103 38 C24 -3.9005 7.6582 3.1276 C.2 1 noname 0.0229 39 C25 -3.8273 5.2880 2.7116 C.2 1 noname 0.0229 40 C26 -3.7774 7.4226 4.4919 C.2 1 noname -0.0034 41 C27 -3.7042 5.0524 4.0760 C.2 1 noname -0.0034 42 C28 -15.2312 6.7370 -2.1717 C.3 1 noname 0.0457 43 C29 -3.6793 6.1196 4.9661 C.2 1 noname 0.0155 44 H1 -6.8670 6.2743 -5.5221 H 1 noname 0.0623 45 H2 -6.8757 4.3578 -3.2568 H 1 noname 0.0457 46 H3 -6.2575 5.9394 -3.2926 H 1 noname 0.0457 47 H4 -6.5505 4.4538 -7.3013 H 1 noname 0.0294 48 H5 -5.1465 5.2700 -6.5394 H 1 noname 0.0294 49 H6 -6.0124 2.4039 -6.1183 H 1 noname 0.0280 50 H7 -4.5211 2.9686 -6.7797 H 1 noname 0.0280 51 H8 -5.0626 2.3696 -4.0337 H 1 noname 0.0430 52 H9 -3.6203 2.8759 -4.6256 H 1 noname 0.0430 53 H10 -5.0882 3.5451 -1.9676 H 1 noname 0.0444 54 H11 -3.4007 3.8617 -2.4370 H 1 noname 0.0444 55 H12 -5.4734 5.9810 -1.7092 H 1 noname 0.0455 56 H13 -3.7859 6.2976 -2.1786 H 1 noname 0.0455 57 H14 -11.8942 4.1059 -3.4195 H 1 noname 0.0457 58 H15 -3.0802 5.0078 -0.3013 H 1 noname 0.1443 59 H16 -12.3243 3.8405 -7.2043 H 1 noname 0.1335 60 H17 -10.0073 3.9759 -7.7819 H 1 noname 0.0290 61 H18 -9.9680 2.4874 -6.8066 H 1 noname 0.0290 62 H19 -8.9199 3.8605 -6.3774 H 1 noname 0.0290 63 H20 -12.0345 7.8405 -3.6426 H 1 noname 0.0659 64 H21 -10.6012 4.4739 -1.4579 H 1 noname 0.0625 65 H22 -14.9140 3.6708 -6.3708 H 1 noname 0.0290 66 H23 -15.1415 5.3219 -5.7461 H 1 noname 0.0290 67 H24 -14.3793 5.0685 -7.3345 H 1 noname 0.0290 68 H25 -9.9031 5.9519 0.3779 H 1 noname 0.0623 69 H26 -10.2790 8.3513 0.1684 H 1 noname 0.0656 70 H27 -3.9726 8.6143 2.7796 H 1 noname 0.0639 71 H28 -3.8455 4.5048 2.0584 H 1 noname 0.0639 72 H29 -3.7591 8.2058 5.1452 H 1 noname 0.0638 73 H30 -3.6321 4.0963 4.4239 H 1 noname 0.0638 74 H31 -15.1061 6.8756 -1.0978 H 1 noname 0.0536 75 H32 -15.9487 5.9368 -2.3536 H 1 noname 0.0536 76 H33 -15.5978 7.6619 -2.6170 H 1 noname 0.0536 77 H34 -12.5861 10.7940 -2.5620 H 1 noname 0.2597 78 H35 -11.5299 9.9456 -0.9484 H 1 noname 0.2774 @BOND 1 1 43 1 2 2 6 2 3 2 7 2 4 2 12 1 5 2 34 1 6 15 3 1 7 3 24 1 8 4 24 2 9 5 32 1 10 5 42 1 11 8 32 2 12 9 14 1 13 9 77 1 14 10 14 2 15 11 16 1 16 11 19 1 17 11 20 1 18 12 21 1 19 12 58 1 20 13 26 1 21 13 28 1 22 13 59 1 23 14 35 1 24 14 78 1 25 15 16 1 26 15 17 1 27 15 44 1 28 16 45 1 29 16 46 1 30 17 18 1 31 17 47 1 32 17 48 1 33 18 19 1 34 18 49 1 35 18 50 1 36 19 51 1 37 19 52 1 38 20 21 1 39 20 53 1 40 20 54 1 41 21 55 1 42 21 56 1 43 22 23 1 44 22 25 1 45 22 27 1 46 22 57 1 47 23 24 1 48 23 26 2 49 25 28 2 50 25 32 1 51 26 29 1 52 27 30 2 53 27 31 1 54 28 33 1 55 29 60 1 56 29 61 1 57 29 62 1 58 30 35 1 59 30 63 1 60 31 36 2 61 31 64 1 62 33 65 1 63 33 66 1 64 33 67 1 65 34 38 2 66 34 39 1 67 35 37 2 68 36 37 1 69 36 68 1 70 37 69 1 71 38 40 1 72 38 70 1 73 39 41 2 74 39 71 1 75 40 43 2 76 40 72 1 77 41 43 1 78 41 73 1 79 42 74 1 80 42 75 1 81 42 76 1 @SUBSTRUCTURE 1 noname 1