@MOLECULE DB07228 48 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.1671 -0.9991 2.0563 Cl 1 noname -0.0862 2 C1 0.3626 -0.2728 0.6287 C.2 1 noname -0.0181 3 C2 1.6209 0.3153 0.5735 C.2 1 noname 0.0073 4 C3 -0.4592 -0.2625 -0.4923 C.2 1 noname -0.0181 5 C4 2.0573 0.9138 -0.6027 C.2 1 noname 0.0167 6 C5 -0.0227 0.3360 -1.6685 C.2 1 noname -0.0133 7 N1 3.2703 1.4808 -0.6560 N.3 1 noname -0.1145 8 C6 1.2355 0.9241 -1.7237 C.2 1 noname 0.0272 9 C7 3.8092 2.0150 0.4485 C.2 1 noname 0.1282 10 O1 1.6594 1.5053 -2.8661 O.3 1 noname -0.2704 11 O2 3.1804 1.9844 1.5284 O.2 1 noname -0.2528 12 N2 5.0222 2.5820 0.3952 N.3 1 noname -0.0906 13 C8 1.2809 2.8740 -2.8695 C.3 1 noname 0.0424 14 C9 5.5611 3.1162 1.4997 C.2 1 noname 0.0778 15 N3 6.7740 3.6832 1.4464 N.2 1 noname -0.1846 16 C10 4.8619 3.0822 2.7005 C.2 1 noname 0.0385 17 C11 7.3130 4.2174 2.5509 C.2 1 noname 0.0984 18 N4 5.4008 3.6165 3.8050 N.2 1 noname -0.2197 19 O3 8.5350 4.7886 2.4972 O.3 1 noname -0.2296 20 C12 6.6138 4.1834 3.7517 C.2 1 noname 0.0560 21 C13 9.5270 3.8109 2.7732 C.3 1 noname 0.0759 22 C14 10.9120 4.4582 2.7125 C.3 1 noname 0.0243 23 C15 9.4418 2.6905 1.7348 C.3 1 noname -0.0368 24 N5 10.9935 5.5288 3.7048 N.3 1 noname -0.3067 25 C16 12.3169 6.1474 3.6467 C.3 1 noname -0.0135 26 C17 10.7730 4.9741 5.0394 C.3 1 noname -0.0135 27 H1 2.2653 0.3073 1.4526 H 1 noname 0.0656 28 H2 -1.4458 -0.7237 -0.4490 H 1 noname 0.0639 29 H3 -0.6672 0.3440 -2.5476 H 1 noname 0.0651 30 H4 3.7783 1.5055 -1.5285 H 1 noname 0.1386 31 H5 5.5302 2.6067 -0.4773 H 1 noname 0.1401 32 H6 1.1834 3.2266 -1.8428 H 1 noname 0.0535 33 H7 2.0422 3.4601 -3.3842 H 1 noname 0.0535 34 H8 0.3266 2.9858 -3.3842 H 1 noname 0.0535 35 H9 3.8737 2.6287 2.7775 H 1 noname 0.0873 36 H10 7.0238 4.6088 4.6677 H 1 noname 0.0885 37 H11 9.3031 3.4433 3.7747 H 1 noname 0.0619 38 H12 11.6397 3.7074 3.0204 H 1 noname 0.0457 39 H13 11.0064 4.9422 1.7403 H 1 noname 0.0457 40 H14 9.3685 1.7289 2.2429 H 1 noname 0.0257 41 H15 8.5606 2.8398 1.1108 H 1 noname 0.0257 42 H16 10.3354 2.7046 1.1108 H 1 noname 0.0257 43 H17 12.6828 6.3184 4.6591 H 1 noname 0.0394 44 H18 13.0042 5.4862 3.1188 H 1 noname 0.0394 45 H19 12.2504 7.0987 3.1188 H 1 noname 0.0394 46 H20 10.7818 3.8854 4.9863 H 1 noname 0.0394 47 H21 11.5645 5.3116 5.7085 H 1 noname 0.0394 48 H22 9.8084 5.3116 5.4183 H 1 noname 0.0394 @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 8 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 12 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 20 1 22 21 19 1 23 21 22 1 24 21 23 1 25 22 24 1 26 24 25 1 27 24 26 1 28 3 27 1 29 4 28 1 30 6 29 1 31 7 30 1 32 12 31 1 33 13 32 1 34 13 33 1 35 13 34 1 36 16 35 1 37 20 36 1 38 21 37 1 39 22 38 1 40 22 39 1 41 23 40 1 42 23 41 1 43 23 42 1 44 25 43 1 45 25 44 1 46 25 45 1 47 26 46 1 48 26 47 1 49 26 48 1 @SUBSTRUCTURE 1 noname 1