@MOLECULE DB07337 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.3920 -3.0469 -0.3156 Cl 1 noname -0.0815 2 C1 0.0042 -2.2338 1.1084 C.2 1 noname 0.0002 3 C2 -0.6686 -1.0088 1.4339 C.2 1 noname 0.0013 4 C3 1.0104 -2.7777 1.9778 C.2 1 noname -0.0159 5 C4 -0.3142 -0.3792 2.6586 C.2 1 noname -0.0232 6 C5 -1.6741 -0.4334 0.5454 C.3 1 noname 0.1000 7 C6 1.3552 -2.1240 3.2092 C.2 1 noname -0.0345 8 C7 0.6519 -0.9276 3.5268 C.2 1 noname -0.0861 9 C8 -0.7379 0.8229 3.2030 C.2 1 noname -0.0367 10 C9 -2.9915 -0.9538 0.8996 C.2 1 noname 0.0683 11 N1 0.7897 -0.0977 4.5706 N.3 1 noname -0.0775 12 C10 -0.0244 0.9634 4.3946 C.2 1 noname -0.1128 13 N2 -3.9641 -0.1136 1.2785 N.2 1 noname -0.2423 14 N3 -3.2279 -2.2717 0.8457 N.2 1 noname -0.2442 15 C11 -5.1731 -0.5912 1.6036 C.2 1 noname 0.0958 16 C12 -4.4370 -2.7493 1.1707 C.2 1 noname 0.0932 17 N4 -5.4096 -1.9091 1.5497 N.2 1 noname -0.2232 18 N5 -6.1458 0.2491 1.9825 N.3 1 noname 0.0337 19 N6 -4.6734 -4.0672 1.1168 N.3 1 noname -0.0769 20 C13 -6.1010 0.4138 3.3116 C.2 1 noname -0.0169 21 C14 -7.0188 1.2475 3.9399 C.2 1 noname -0.0406 22 C15 -5.1369 -0.2491 4.0620 C.2 1 noname -0.0406 23 C16 -6.9724 1.4183 5.3186 C.2 1 noname -0.0165 24 C17 -5.0905 -0.0783 5.4407 C.2 1 noname -0.0165 25 C18 -6.0082 0.7554 6.0690 C.2 1 noname -0.0267 26 C19 -5.9651 0.9142 7.3505 C.1 1 noname 0.0543 27 N7 -5.9267 1.0553 8.4891 N.1 1 noname -0.1846 28 H1 1.5198 -3.7002 1.6991 H 1 noname 0.0638 29 H2 -1.6948 0.6379 0.7455 H 1 noname 0.0399 30 H3 -1.4519 -0.7962 -0.4581 H 1 noname 0.0399 31 H4 2.1205 -2.5203 3.8765 H 1 noname 0.0643 32 H5 -1.4736 1.5097 2.7844 H 1 noname 0.0642 33 H6 1.4042 -0.2469 5.3581 H 1 noname 0.1522 34 H7 -0.0939 1.7941 5.0968 H 1 noname 0.0789 35 H8 -6.8098 0.6900 1.3623 H 1 noname 0.1373 36 H9 -5.6234 -4.4094 1.0965 H 1 noname 0.1273 37 H10 -3.9016 -4.7183 1.0965 H 1 noname 0.1273 38 H11 -7.7748 1.7673 3.3515 H 1 noname 0.0639 39 H12 -4.4172 -0.9029 3.5693 H 1 noname 0.0639 40 H13 -7.6920 2.0721 5.8113 H 1 noname 0.0636 41 H14 -4.3344 -0.5981 6.0291 H 1 noname 0.0636 @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 1 9 6 10 1 10 7 8 1 11 8 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 12 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 19 1 21 16 17 1 22 18 20 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 26 27 3 31 4 28 1 32 6 29 1 33 6 30 1 34 7 31 1 35 9 32 1 36 11 33 1 37 12 34 1 38 18 35 1 39 19 36 1 40 19 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 24 41 1 @SUBSTRUCTURE 1 noname 1