@MOLECULE 100646 53 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5534 -0.3769 -2.3852 Cl 1 noname -0.0805 2 C1 1.9008 -0.1422 -2.1410 C.2 1 noname 0.0058 3 C2 1.2677 -0.7827 -1.0432 C.2 1 noname -0.0078 4 C3 1.1764 0.6967 -3.0459 C.2 1 noname -0.0205 5 C4 -0.1241 -0.5545 -0.8795 C.2 1 noname 0.0082 6 C5 -0.2135 0.9361 -2.8982 C.2 1 noname -0.0076 7 N1 -0.7931 -1.1440 0.1604 N.3 1 noname 0.0627 8 C6 -0.8617 0.3033 -1.8059 C.2 1 noname -0.0077 9 C7 -0.1141 -1.9295 1.0075 C.2 1 noname -0.0433 10 C8 -2.1373 -0.9547 0.3613 C.2 1 noname -0.0260 11 C9 -2.2502 0.5020 -1.6028 C.2 1 noname 0.0723 12 C10 -0.5177 -2.0340 2.3335 C.2 1 noname -0.0523 13 C11 0.9938 -2.6398 0.5602 C.2 1 noname -0.0523 14 C12 -2.8907 -0.1297 -0.5145 C.2 1 noname 0.0370 15 O1 -2.9027 1.2308 -2.3811 O.2 1 noname -0.2968 16 C13 0.1867 -2.8488 3.2122 C.2 1 noname -0.0602 17 C14 1.6982 -3.4546 1.4389 C.2 1 noname -0.0602 18 C15 -4.3204 0.0645 -0.2911 C.3 1 noname 0.0330 19 C16 1.2946 -3.5591 2.7649 C.2 1 noname -0.0654 20 N2 -4.5177 1.1808 0.5473 N.3 1 noname -0.0553 21 C17 -5.7593 1.5502 0.8901 C.2 1 noname 0.0396 22 O2 -6.7427 0.9051 0.4665 O.2 1 noname -0.2743 23 N3 -5.9469 2.6111 1.6868 N.3 1 noname -0.1328 24 C18 -7.1885 2.9805 2.0296 C.2 1 noname 0.0033 25 C19 -7.3830 4.0810 2.8561 C.2 1 noname -0.0168 26 C20 -8.2820 2.2631 1.5587 C.2 1 noname -0.0168 27 C21 -8.6710 4.4642 3.2117 C.2 1 noname 0.0027 28 C22 -9.5700 2.6462 1.9142 C.2 1 noname 0.0027 29 C23 -9.7645 3.7468 2.7407 C.2 1 noname -0.0033 30 C24 -11.0524 4.1299 3.0963 C.2 1 noname 0.0858 31 O3 -12.0358 3.4848 2.6728 O.2 1 noname -0.2587 32 O4 -11.2414 5.1988 3.8990 O.3 1 noname -0.2101 33 C25 -12.5571 5.5902 4.2622 C.3 1 noname 0.0457 34 H1 1.8248 -1.4207 -0.3571 H 1 noname 0.0644 35 H2 1.7012 1.1695 -3.8760 H 1 noname 0.0638 36 H3 -0.7581 1.5765 -3.5920 H 1 noname 0.0631 37 H4 -2.6029 -1.4558 1.2100 H 1 noname 0.0634 38 H5 -1.3864 -1.4770 2.6843 H 1 noname 0.0629 39 H6 1.3103 -2.5578 -0.4796 H 1 noname 0.0629 40 H7 -0.1298 -2.9308 4.2520 H 1 noname 0.0622 41 H8 2.5669 -4.0116 1.0881 H 1 noname 0.0622 42 H9 -4.7677 0.3228 -1.2509 H 1 noname 0.0485 43 H10 -4.6835 -0.8003 0.2643 H 1 noname 0.0485 44 H11 1.8469 -4.1981 3.4539 H 1 noname 0.0622 45 H12 -3.7513 1.7290 0.9110 H 1 noname 0.1327 46 H13 -5.1523 3.1324 2.0290 H 1 noname 0.1384 47 H14 -6.5256 4.6436 3.2254 H 1 noname 0.0639 48 H15 -8.1294 1.4001 0.9105 H 1 noname 0.0639 49 H16 -8.8235 5.3272 3.8598 H 1 noname 0.0631 50 H17 -10.4274 2.0837 1.5449 H 1 noname 0.0631 51 H18 -12.6418 5.6154 5.3486 H 1 noname 0.0536 52 H19 -12.7660 6.5808 3.8584 H 1 noname 0.0536 53 H20 -13.2735 4.8747 3.8584 H 1 noname 0.0536 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 2 16 11 14 1 17 12 16 1 18 13 17 2 19 14 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 30 31 2 35 30 32 1 36 32 33 1 37 3 34 1 38 4 35 1 39 6 36 1 40 10 37 1 41 12 38 1 42 13 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 23 46 1 50 25 47 1 51 26 48 1 52 27 49 1 53 28 50 1 54 33 51 1 55 33 52 1 56 33 53 1 @SUBSTRUCTURE 1 noname 1