@MOLECULE 91827078 76 80 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.0430 24.4093 5.6302 Cl 1 noname -0.0599 2 Cl2 2.3253 24.4672 8.3330 Cl 1 noname -0.0599 3 S1 4.5756 13.1844 0.1022 S 1 noname -0.1104 4 O1 3.4957 13.0651 -1.0588 O.2 1 noname -0.1967 5 O2 5.0707 14.6912 0.2127 O.2 1 noname -0.1967 6 O3 4.7348 14.8423 3.0610 O.2 1 noname -0.2895 7 O4 1.3728 16.1475 5.8278 O.3 1 noname -0.2138 8 O5 1.2019 18.2267 4.9791 O.2 1 noname -0.2493 9 O6 2.9652 23.5492 6.0003 O.2 1 noname -0.2733 10 N1 0.6370 11.7406 1.0702 N.3 1 noname -0.3098 11 N2 3.8639 12.6988 1.6047 N.3 1 noname 0.0171 12 N3 2.4758 15.7239 3.2035 N.3 1 noname -0.0650 13 N4 10.2783 11.7249 1.4067 N.1 1 noname -0.1838 14 N5 4.9893 22.4197 5.9091 N.3 1 noname -0.1373 15 N6 5.5717 26.7417 8.4859 N.2 1 noname -0.2185 16 C1 1.7383 11.6026 2.0618 C.3 1 noname 0.0232 17 C2 0.5181 10.5218 0.2630 C.3 1 noname 0.0071 18 C3 1.8299 12.8834 2.8389 C.3 1 noname -0.0109 19 C4 -0.7176 10.5017 -0.6153 C.3 1 noname -0.0377 20 C5 -0.0358 9.2874 1.0004 C.3 1 noname -0.0377 21 C6 2.8397 13.6689 1.9955 C.3 1 noname 0.1028 22 C7 3.1443 11.4418 1.4187 C.3 1 noname 0.0329 23 C8 -1.3183 9.3235 0.1683 C.3 1 noname -0.0503 24 C9 3.5156 14.7659 2.7959 C.2 1 noname 0.0503 25 C10 5.9226 12.1595 -0.2558 C.2 1 noname 0.0330 26 C11 2.9499 16.8524 4.0043 C.3 1 noname 0.1040 27 C12 7.1106 12.3006 0.4520 C.2 1 noname 0.0541 28 C13 5.8169 11.1950 -1.2510 C.2 1 noname 0.0230 29 C14 3.2633 17.9976 2.9989 C.3 1 noname -0.0024 30 C15 1.7761 17.1164 4.9787 C.2 1 noname 0.1442 31 C16 8.1929 11.4772 0.1644 C.2 1 noname 0.0194 32 C17 6.8992 10.3715 -1.5386 C.2 1 noname -0.0225 33 C18 8.0872 10.5126 -0.8309 C.2 1 noname 0.0123 34 C19 3.7949 19.1861 3.6394 C.2 1 noname -0.0539 35 C20 5.1888 19.3115 3.9550 C.2 1 noname -0.0489 36 C21 2.7829 20.1263 3.9927 C.2 1 noname -0.0489 37 C22 9.2971 11.6083 0.8222 C.1 1 noname 0.0628 38 C23 5.5774 20.4456 4.7278 C.2 1 noname -0.0343 39 C24 3.1833 21.2230 4.7661 C.2 1 noname -0.0343 40 C25 4.5697 21.3692 5.1373 C.2 1 noname -0.0216 41 C26 4.1744 23.5200 6.3156 C.2 1 noname 0.1055 42 C27 4.7450 24.6039 7.0932 C.2 1 noname 0.0649 43 C28 6.0530 25.1112 6.8021 C.2 1 noname 0.0713 44 C29 3.8480 25.1404 8.0611 C.2 1 noname 0.0713 45 C30 6.4654 26.2362 7.5559 C.2 1 noname 0.0391 46 C31 4.3055 26.2710 8.7830 C.2 1 noname 0.0391 47 H1 1.5532 10.8064 2.7936 H 1 noname 0.0479 48 H2 1.4185 10.3039 -0.3114 H 1 noname 0.0464 49 H3 0.8657 13.3911 2.8174 H 1 noname 0.0304 50 H4 2.2356 12.6932 3.8325 H 1 noname 0.0304 51 H5 2.3480 14.1009 1.1181 H 1 noname 0.0579 52 H6 -1.3085 11.3990 -0.4318 H 1 noname 0.0282 53 H7 -0.2647 9.5531 2.0325 H 1 noname 0.0282 54 H8 0.5562 8.3905 0.8183 H 1 noname 0.0282 55 H9 -0.4895 10.2409 -1.6488 H 1 noname 0.0282 56 H10 3.0356 11.2396 0.3532 H 1 noname 0.0461 57 H11 3.7365 10.6412 1.8619 H 1 noname 0.0461 58 H12 0.8271 12.5371 0.4586 H 1 noname 0.1228 59 H13 -2.1423 9.6805 0.7861 H 1 noname 0.0268 60 H14 -1.4607 8.4307 -0.4406 H 1 noname 0.0268 61 H15 1.5435 15.6149 2.9588 H 1 noname 0.1319 62 H16 3.8349 16.6295 4.6171 H 1 noname 0.0581 63 H17 7.1881 13.0084 1.1823 H 1 noname 0.0653 64 H18 4.9451 11.0914 -1.7704 H 1 noname 0.0639 65 H19 2.3587 18.2554 2.4482 H 1 noname 0.0337 66 H20 4.0584 17.6030 2.3662 H 1 noname 0.0337 67 H21 6.8216 9.6638 -2.2690 H 1 noname 0.0623 68 H22 8.8814 9.9084 -1.0419 H 1 noname 0.0636 69 H23 5.8709 18.6211 3.6410 H 1 noname 0.0626 70 H24 1.8143 20.0060 3.6965 H 1 noname 0.0626 71 H25 0.4358 16.1036 6.1117 H 1 noname 0.2213 72 H26 6.5541 20.5931 4.9823 H 1 noname 0.0639 73 H27 2.4973 21.9157 5.0659 H 1 noname 0.0639 74 H28 5.9137 22.4163 6.2030 H 1 noname 0.1374 75 H29 7.3842 26.6578 7.4197 H 1 noname 0.0855 76 H30 3.7251 26.7189 9.4921 H 1 noname 0.0855 @BOND 1 1 43 1 2 2 44 1 3 3 4 2 4 3 5 2 5 3 11 1 6 3 25 1 7 6 24 2 8 7 30 1 9 7 71 1 10 8 30 2 11 9 41 2 12 16 10 1 13 10 17 1 14 10 58 1 15 11 21 1 16 11 22 1 17 12 24 1 18 26 12 1 19 12 61 1 20 13 37 3 21 14 40 1 22 14 41 1 23 14 74 1 24 15 45 2 25 15 46 1 26 16 18 1 27 16 22 1 28 16 47 1 29 17 19 1 30 17 20 1 31 17 48 1 32 18 21 1 33 18 49 1 34 18 50 1 35 19 23 1 36 19 52 1 37 19 55 1 38 20 23 1 39 20 53 1 40 20 54 1 41 21 24 1 42 21 51 1 43 22 56 1 44 22 57 1 45 23 59 1 46 23 60 1 47 25 27 1 48 25 28 2 49 26 29 1 50 26 30 1 51 26 62 1 52 27 31 2 53 27 63 1 54 28 32 1 55 28 64 1 56 29 34 1 57 29 65 1 58 29 66 1 59 31 33 1 60 31 37 1 61 32 33 2 62 32 67 1 63 33 68 1 64 34 35 2 65 34 36 1 66 35 38 1 67 35 69 1 68 36 39 2 69 36 70 1 70 38 40 2 71 38 72 1 72 39 40 1 73 39 73 1 74 41 42 1 75 42 43 2 76 42 44 1 77 43 45 1 78 44 46 2 79 45 75 1 80 46 76 1 @SUBSTRUCTURE 1 noname 1