@MOLECULE 50430377 46 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.5261 -1.0352 6.4091 Cl 1 noname -0.0857 2 C1 4.4976 -0.6361 4.7702 C.2 1 noname -0.0175 3 C2 4.2372 -1.6685 3.8084 C.2 1 noname -0.0271 4 C3 4.7339 0.7206 4.3838 C.2 1 noname -0.0271 5 C4 4.2196 -1.3312 2.4259 C.2 1 noname -0.0498 6 C5 4.7201 1.0624 3.0009 C.2 1 noname -0.0498 7 C6 4.4728 0.0328 2.0174 C.2 1 noname -0.0500 8 C7 4.4247 0.3323 0.5483 C.3 1 noname 0.0268 9 C8 3.2971 1.3017 0.1669 C.3 1 noname 0.0326 10 C9 5.6608 0.9318 -0.1254 C.3 1 noname 0.0028 11 C10 1.9445 0.7083 0.1965 C.2 1 noname -0.0129 12 C11 3.7248 1.8076 -1.2017 C.3 1 noname 0.0053 13 N1 5.1920 1.8451 -1.1743 N.3 1 noname -0.3153 14 N2 1.7584 -0.5959 -0.1394 N.2 1 noname -0.2212 15 N3 0.8871 1.4769 0.5804 N.3 1 noname 0.0396 16 C12 0.5185 -1.1299 -0.0888 C.2 1 noname 0.0443 17 C13 -0.3985 1.0136 0.6418 C.2 1 noname 0.0504 18 C14 -0.6178 -0.3329 0.2871 C.2 1 noname 0.0332 19 C15 0.4374 -2.5002 -0.4062 C.2 1 noname -0.0005 20 O1 -1.3405 1.7541 0.9980 O.2 1 noname -0.2888 21 C16 -1.9137 -0.8960 0.2340 C.2 1 noname 0.0134 22 C17 -0.8651 -3.0432 -0.4556 C.2 1 noname -0.0129 23 C18 -2.0516 -2.2636 -0.2191 C.2 1 noname -0.0211 24 C19 -3.3074 -2.8124 -0.6634 C.2 1 noname 0.0099 25 C20 -3.6603 -4.1497 -0.9101 C.2 1 noname 0.0275 26 C21 -4.4002 -2.1197 -1.1974 C.2 1 noname -0.0740 27 N4 -4.8417 -4.1907 -1.5280 N.2 1 noname -0.2990 28 N5 -5.2783 -2.9894 -1.7017 N.3 1 noname -0.0307 29 H1 4.0549 -2.6958 4.1240 H 1 noname 0.0638 30 H2 4.9227 1.4866 5.1360 H 1 noname 0.0638 31 H3 4.0149 -2.1078 1.6891 H 1 noname 0.0626 32 H4 4.8959 2.0953 2.7001 H 1 noname 0.0626 33 H5 4.2978 -0.6970 0.2127 H 1 noname 0.0373 34 H6 3.1438 2.1013 0.8916 H 1 noname 0.0399 35 H7 6.1788 1.5459 0.6113 H 1 noname 0.0434 36 H8 6.1906 0.1247 -0.6315 H 1 noname 0.0434 37 H9 3.4392 1.0613 -1.9431 H 1 noname 0.0435 38 H10 3.3818 2.8371 -1.3046 H 1 noname 0.0435 39 H11 5.7797 2.4048 -1.7756 H 1 noname 0.1222 40 H12 1.0652 2.4387 0.8321 H 1 noname 0.1386 41 H13 1.3254 -3.1017 -0.6010 H 1 noname 0.0645 42 H14 -2.7749 -0.2977 0.5315 H 1 noname 0.0638 43 H15 -0.9582 -4.1048 -0.6850 H 1 noname 0.0629 44 H16 -3.0896 -5.0424 -0.6545 H 1 noname 0.0863 45 H17 -4.5485 -1.0401 -1.2179 H 1 noname 0.0813 46 H18 -6.1542 -2.7683 -2.1534 H 1 noname 0.1747 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 8 7 1 9 9 8 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 2 22 17 18 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 1 29 24 26 2 30 25 27 2 31 26 28 1 32 27 28 1 33 3 29 1 34 4 30 1 35 5 31 1 36 6 32 1 37 8 33 1 38 9 34 1 39 10 35 1 40 10 36 1 41 12 37 1 42 12 38 1 43 13 39 1 44 15 40 1 45 19 41 1 46 21 42 1 47 22 43 1 48 25 44 1 49 26 45 1 50 28 46 1 @SUBSTRUCTURE 1 noname 1