@MOLECULE 50394165 67 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.3484 5.4693 -2.9318 Cl 1 noname -0.0695 2 C1 4.2250 4.0505 -2.0275 C.2 1 noname 0.0343 3 C2 5.3726 3.3540 -1.6670 C.2 1 noname 0.0475 4 C3 2.9756 3.5780 -1.6428 C.2 1 noname -0.0062 5 S1 6.9276 3.9421 -2.1458 S 1 noname -0.1062 6 C4 5.2709 2.1850 -0.9219 C.2 1 noname 0.0262 7 C5 2.8739 2.4090 -0.8977 C.2 1 noname -0.0156 8 O1 7.9467 2.7257 -2.2452 O.2 1 noname -0.1959 9 O2 7.4534 4.9874 -1.0692 O.2 1 noname -0.1959 10 N1 6.8014 4.7172 -3.6895 N.3 1 noname 0.0089 11 C6 4.0215 1.7125 -0.5372 C.2 1 noname -0.0037 12 C7 8.1401 5.0166 -4.1953 C.3 1 noname 0.0137 13 C8 6.1138 3.8296 -4.6258 C.3 1 noname 0.0137 14 N2 3.9235 0.5856 0.1811 N.3 1 noname 0.0322 15 C9 8.8596 5.9455 -3.2155 C.3 1 noname -0.0510 16 C10 6.0024 4.5143 -5.9895 C.3 1 noname -0.0510 17 C11 2.6330 0.3275 0.4333 C.2 1 noname 0.0890 18 N3 1.8585 -0.4282 -0.4013 N.2 1 noname -0.2202 19 N4 1.9924 0.8007 1.5453 N.2 1 noname -0.2331 20 C12 0.5219 -0.7014 -0.1608 C.2 1 noname 0.0290 21 C13 0.6729 0.5868 1.8707 C.2 1 noname 0.0128 22 C14 -0.2125 -1.5153 -1.1036 C.2 1 noname -0.0078 23 C15 -0.1331 -0.1768 1.0140 C.2 1 noname -0.0161 24 C16 0.1639 -1.4717 -2.4917 C.2 1 noname 0.0068 25 C17 -1.2987 -2.3496 -0.6332 C.2 1 noname -0.0061 26 C18 -0.5700 -2.2686 -3.4025 C.2 1 noname 0.0237 27 C19 -2.0154 -3.1198 -1.5661 C.2 1 noname 0.0070 28 N5 -1.6008 -3.0272 -2.8829 N.2 1 noname -0.2392 29 C20 -0.2671 -2.2870 -4.7590 C.2 1 noname -0.0295 30 C21 -1.0084 -3.0813 -5.6260 C.2 1 noname -0.0260 31 C22 0.7771 -1.5111 -5.2485 C.2 1 noname -0.0260 32 C23 -0.7055 -3.0997 -6.9824 C.2 1 noname -0.0265 33 C24 1.0801 -1.5295 -6.6050 C.2 1 noname -0.0265 34 C25 0.3387 -2.3238 -7.4719 C.2 1 noname -0.0119 35 N6 0.6308 -2.3415 -8.7796 N.3 1 noname -0.1358 36 C26 0.3995 -3.4457 -9.5028 C.2 1 noname 0.0374 37 O3 0.6719 -3.4622 -10.7227 O.2 1 noname -0.2749 38 N7 -0.1238 -4.5320 -8.9184 N.3 1 noname -0.0607 39 C27 -0.3671 -5.6938 -9.6794 C.3 1 noname -0.0076 40 H1 2.0757 4.1242 -1.9254 H 1 noname 0.0639 41 H2 6.1708 1.6388 -0.6392 H 1 noname 0.0656 42 H3 1.8942 2.0385 -0.5960 H 1 noname 0.0639 43 H4 8.6769 4.0680 -4.2036 H 1 noname 0.0442 44 H5 7.9937 5.5681 -5.1241 H 1 noname 0.0442 45 H6 6.7610 2.9607 -4.7461 H 1 noname 0.0442 46 H7 5.1034 3.7067 -4.2360 H 1 noname 0.0442 47 H8 4.7019 0.0185 0.4854 H 1 noname 0.1373 48 H9 8.6275 5.6458 -2.1935 H 1 noname 0.0244 49 H10 9.9356 5.8813 -3.3774 H 1 noname 0.0244 50 H11 8.5284 6.9713 -3.3774 H 1 noname 0.0244 51 H12 5.9385 3.7579 -6.7717 H 1 noname 0.0244 52 H13 5.1077 5.1364 -6.0116 H 1 noname 0.0244 53 H14 6.8817 5.1364 -6.1566 H 1 noname 0.0244 54 H15 0.2735 1.0143 2.7903 H 1 noname 0.0841 55 H16 -1.1848 -0.3488 1.2430 H 1 noname 0.0661 56 H17 0.9860 -0.8494 -2.8452 H 1 noname 0.0652 57 H18 -1.5759 -2.3976 0.4199 H 1 noname 0.0645 58 H19 -2.8522 -3.7580 -1.2821 H 1 noname 0.0839 59 H20 -1.8273 -3.6898 -5.2421 H 1 noname 0.0630 60 H21 1.3585 -0.8882 -4.5687 H 1 noname 0.0630 61 H22 -1.2868 -3.7226 -7.6623 H 1 noname 0.0639 62 H23 1.8989 -0.9210 -6.9889 H 1 noname 0.0639 63 H24 1.0252 -1.5227 -9.2201 H 1 noname 0.1384 64 H25 -0.3292 -4.4767 -7.9311 H 1 noname 0.1320 65 H26 -0.5435 -6.5361 -9.0104 H 1 noname 0.0397 66 H27 -1.2440 -5.5393 -10.3081 H 1 noname 0.0397 67 H28 0.4981 -5.9042 -10.3081 H 1 noname 0.0397 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 2 9 5 10 1 10 6 11 2 11 7 11 1 12 10 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 17 18 2 19 17 19 1 20 18 20 1 21 19 21 2 22 20 22 1 23 20 23 2 24 21 23 1 25 22 24 2 26 22 25 1 27 24 26 1 28 25 27 2 29 26 28 2 30 26 29 1 31 27 28 1 32 29 30 2 33 29 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 35 36 1 40 36 37 2 41 36 38 1 42 38 39 1 43 4 40 1 44 6 41 1 45 7 42 1 46 12 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 15 48 1 52 15 49 1 53 15 50 1 54 16 51 1 55 16 52 1 56 16 53 1 57 21 54 1 58 23 55 1 59 24 56 1 60 25 57 1 61 27 58 1 62 30 59 1 63 31 60 1 64 32 61 1 65 33 62 1 66 35 63 1 67 38 64 1 68 39 65 1 69 39 66 1 70 39 67 1 @SUBSTRUCTURE 1 noname 1