@MOLECULE 71721648 79 83 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.3758 1.9116 5.5741 Cl 1 noname -0.0664 2 O1 -0.6701 3.4238 2.1223 O.3 1 noname -0.2739 3 O2 8.0256 0.0312 -3.3085 O.3 1 noname -0.3949 4 O3 -5.4945 5.0433 10.6153 O.2 1 noname -0.2953 5 N1 2.1131 -1.6171 -1.7009 N.3 1 noname -0.2974 6 N2 5.0199 -1.9581 -2.1675 N.3 1 noname -0.2984 7 N3 -0.6840 2.1987 4.4907 N.3 1 noname 0.0379 8 N4 -2.5349 2.9832 5.6041 N.2 1 noname -0.2216 9 N5 -2.8384 1.3572 3.9286 N.2 1 noname -0.2466 10 N6 -4.2358 3.2377 7.1283 N.3 1 noname 0.0198 11 N7 -5.9193 5.2312 8.5601 N.3 1 noname -0.0792 12 C1 1.3373 -0.4767 -1.0724 C.3 1 noname 0.0138 13 C2 0.3960 0.3326 -2.0469 C.3 1 noname -0.0369 14 C3 0.4237 -1.0159 0.0701 C.3 1 noname 0.0131 15 C4 2.7099 -1.3120 -3.0626 C.3 1 noname 0.0114 16 C5 2.9680 -2.4220 -0.7283 C.3 1 noname 0.0114 17 C6 -0.6293 1.3685 -1.5104 C.3 1 noname -0.0476 18 C7 4.0874 -1.9450 -3.3548 C.3 1 noname 0.0112 19 C8 4.4593 -1.9896 -0.7725 C.3 1 noname 0.0112 20 C9 0.2098 -0.0701 1.1856 C.2 1 noname -0.0709 21 C10 -0.1024 2.0930 -0.2629 C.3 1 noname 0.0181 22 C11 -0.0760 1.3301 1.0250 C.2 1 noname -0.0299 23 C12 6.0705 -0.9161 -2.2311 C.3 1 noname 0.0216 24 C13 0.2803 -0.6420 2.4778 C.2 1 noname -0.0748 25 C14 -0.3044 2.1056 2.1791 C.2 1 noname -0.0066 26 C15 -0.2173 1.5052 3.4474 C.2 1 noname -0.0103 27 C16 0.0609 0.1397 3.6095 C.2 1 noname -0.0560 28 C17 7.0921 -1.0359 -3.3887 C.3 1 noname 0.0559 29 C18 0.4933 4.2380 2.1172 C.3 1 noname 0.0424 30 C19 -2.0293 2.2145 4.6215 C.2 1 noname 0.0854 31 C20 -3.8490 2.8375 5.9271 C.2 1 noname 0.0702 32 C21 -4.1789 1.3179 4.1367 C.2 1 noname 0.0398 33 C22 -4.7426 2.0700 5.1826 C.2 1 noname 0.0165 34 C23 -3.6993 2.8718 8.3029 C.2 1 noname 0.0092 35 C24 -4.1551 3.5312 9.4814 C.2 1 noname -0.0125 36 C25 -2.7417 1.8028 8.3518 C.2 1 noname -0.0440 37 C26 -3.5754 3.0776 10.7087 C.2 1 noname -0.0203 38 C27 -2.1588 1.4408 9.5638 C.2 1 noname -0.0459 39 C28 -5.1675 4.5752 9.5081 C.2 1 noname 0.0127 40 C29 -2.5897 2.0606 10.7502 C.2 1 noname -0.0686 41 C30 -6.0990 5.2639 7.1362 C.3 1 noname -0.0085 42 H1 2.0778 0.2272 -0.6638 H 1 noname 0.0470 43 H2 -0.1060 -0.3582 -2.7242 H 1 noname 0.0283 44 H3 1.0960 0.8914 -2.6681 H 1 noname 0.0283 45 H4 -0.5397 -1.3126 -0.3445 H 1 noname 0.0332 46 H5 0.8494 -1.9162 0.5131 H 1 noname 0.0332 47 H6 2.5830 -2.2962 0.2836 H 1 noname 0.0444 48 H7 2.9599 -3.4549 -1.0764 H 1 noname 0.0444 49 H8 2.0045 -1.6013 -3.8415 H 1 noname 0.0444 50 H9 2.7759 -0.2254 -3.1186 H 1 noname 0.0444 51 H10 -1.5643 0.8629 -1.2690 H 1 noname 0.0270 52 H11 -0.8133 2.0814 -2.3142 H 1 noname 0.0270 53 H12 3.9495 -2.9628 -3.7197 H 1 noname 0.0443 54 H13 4.5463 -1.3895 -4.1727 H 1 noname 0.0443 55 H14 4.5660 -1.0057 -0.3157 H 1 noname 0.0443 56 H15 5.0792 -2.6173 -0.1324 H 1 noname 0.0443 57 H16 -0.6533 3.0231 -0.1230 H 1 noname 0.0317 58 H17 0.9263 2.3352 -0.5299 H 1 noname 0.0317 59 H18 5.6042 0.0688 -2.2585 H 1 noname 0.0454 60 H19 6.6379 -0.9393 -1.3007 H 1 noname 0.0454 61 H20 0.4727 -1.6404 2.6255 H 1 noname 0.0626 62 H21 0.0419 -0.2897 4.5392 H 1 noname 0.0640 63 H22 6.5673 -0.9886 -4.3429 H 1 noname 0.0576 64 H23 7.6196 -1.9866 -3.3108 H 1 noname 0.0576 65 H24 -0.3526 3.1093 4.4479 H 1 noname 0.1374 66 H25 8.6721 -0.0446 -4.0411 H 1 noname 0.2100 67 H26 0.2022 5.2874 2.0719 H 1 noname 0.0535 68 H27 1.0663 4.0587 3.0269 H 1 noname 0.0535 69 H28 1.1045 3.9927 1.2486 H 1 noname 0.0535 70 H29 -4.7624 0.7296 3.5296 H 1 noname 0.0857 71 H30 -5.2031 3.1950 7.1874 H 1 noname 0.1358 72 H31 -2.4697 1.2583 7.5381 H 1 noname 0.0639 73 H32 -3.8654 3.4791 11.6299 H 1 noname 0.0631 74 H33 -1.4411 0.7044 9.5547 H 1 noname 0.0623 75 H34 -2.1770 1.7346 11.6377 H 1 noname 0.0622 76 H35 -6.5118 5.8699 8.9866 H 1 noname 0.1309 77 H36 -7.1312 5.0103 6.8943 H 1 noname 0.0396 78 H37 -5.8738 6.2635 6.7644 H 1 noname 0.0396 79 H38 -5.4286 4.5427 6.6687 H 1 noname 0.0396 @BOND 1 1 33 1 2 2 25 1 3 2 29 1 4 3 28 1 5 3 66 1 6 4 39 2 7 12 5 1 8 5 15 1 9 5 16 1 10 6 18 1 11 6 19 1 12 6 23 1 13 7 26 1 14 7 30 1 15 7 65 1 16 8 30 1 17 8 31 2 18 9 30 2 19 9 32 1 20 10 31 1 21 10 34 1 22 10 71 1 23 11 39 1 24 11 41 1 25 11 76 1 26 12 13 1 27 12 14 1 28 12 42 1 29 13 17 1 30 13 43 1 31 13 44 1 32 14 20 1 33 14 45 1 34 14 46 1 35 15 18 1 36 15 49 1 37 15 50 1 38 16 19 1 39 16 47 1 40 16 48 1 41 17 21 1 42 17 51 1 43 17 52 1 44 18 53 1 45 18 54 1 46 19 55 1 47 19 56 1 48 20 22 2 49 20 24 1 50 21 22 1 51 21 57 1 52 21 58 1 53 22 25 1 54 23 28 1 55 23 59 1 56 23 60 1 57 24 27 2 58 24 61 1 59 25 26 2 60 26 27 1 61 27 62 1 62 28 63 1 63 28 64 1 64 29 67 1 65 29 68 1 66 29 69 1 67 31 33 1 68 32 33 2 69 32 70 1 70 34 35 1 71 34 36 2 72 35 37 2 73 35 39 1 74 36 38 1 75 36 72 1 76 37 40 1 77 37 73 1 78 38 40 2 79 38 74 1 80 40 75 1 81 41 77 1 82 41 78 1 83 41 79 1 @SUBSTRUCTURE 1 noname 1