@MOLECULE 50032826 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.8989 0.3468 6.7164 Cl 1 noname -0.0750 2 C1 6.9425 -1.0843 5.8243 C.2 1 noname 0.0109 3 C2 5.8269 -1.4849 5.0982 C.2 1 noname 0.0100 4 C3 8.0939 -1.8629 5.8153 C.2 1 noname -0.0216 5 N1 4.7169 -0.7343 5.1069 N.3 1 noname -0.1180 6 C4 5.8628 -2.6641 4.3632 C.2 1 noname -0.0263 7 C5 8.1297 -3.0421 5.0802 C.2 1 noname -0.0525 8 C6 3.6415 -1.1204 4.4069 C.2 1 noname 0.1227 9 C7 7.0142 -3.4427 4.3542 C.2 1 noname -0.0521 10 O1 3.6737 -2.1809 3.7459 O.2 1 noname -0.2540 11 N2 2.4551 -0.3182 4.4162 N.3 1 noname -0.1112 12 C8 1.2802 -0.5468 3.7744 C.2 1 noname 0.0349 13 C9 0.3003 0.3986 3.4943 C.2 1 noname 0.0472 14 C10 0.7945 -1.7210 3.2260 C.2 1 noname -0.0446 15 N3 -0.6482 -0.2410 2.7671 N.2 1 noname -0.2784 16 N4 -0.3679 -1.5092 2.5880 N.3 1 noname -0.0030 17 C11 -1.0899 -2.4739 1.8808 C.2 1 noname 0.0000 18 C12 -2.2991 -2.0676 1.2470 C.2 1 noname -0.0050 19 C13 -0.7148 -3.8693 1.7603 C.2 1 noname -0.0306 20 C14 -3.1078 -3.0280 0.5663 C.2 1 noname -0.0093 21 C15 -1.5017 -4.8181 1.0535 C.2 1 noname -0.0441 22 C16 -4.3837 -2.6914 0.0046 C.2 1 noname 0.0131 23 C17 -2.7090 -4.3893 0.4487 C.2 1 noname -0.0389 24 O2 -4.9066 -3.3661 -0.9085 O.2 1 noname -0.2959 25 N5 -5.0376 -1.5033 0.5702 N.3 1 noname -0.0747 26 C18 -6.2233 -1.1644 -0.2280 C.3 1 noname 0.0280 27 C19 -5.9867 -0.5736 -1.6262 C.3 1 noname 0.0111 28 C20 -6.9698 -0.0027 0.4154 C.3 1 noname -0.0234 29 N6 -7.3352 -0.1161 -1.9494 N.3 1 noname -0.3150 30 C21 -7.8221 0.5489 -0.7297 C.3 1 noname -0.0032 31 H1 8.9687 -1.5488 6.3847 H 1 noname 0.0638 32 H2 4.6908 0.1226 5.6410 H 1 noname 0.1385 33 H3 4.9880 -2.9782 3.7938 H 1 noname 0.0639 34 H4 9.0326 -3.6527 5.0732 H 1 noname 0.0623 35 H5 7.0423 -4.3674 3.7778 H 1 noname 0.0623 36 H6 2.4457 0.5357 4.9555 H 1 noname 0.1386 37 H7 0.2795 1.4475 3.7901 H 1 noname 0.0874 38 H8 1.2719 -2.6989 3.2892 H 1 noname 0.0831 39 H9 -2.6054 -1.0222 1.2830 H 1 noname 0.0651 40 H10 0.2057 -4.2231 2.2246 H 1 noname 0.0643 41 H11 -1.1843 -5.8580 0.9765 H 1 noname 0.0623 42 H12 -3.3253 -5.1000 -0.1019 H 1 noname 0.0630 43 H13 -4.7201 -0.9966 1.3842 H 1 noname 0.1317 44 H14 -6.6932 -2.1474 -0.2581 H 1 noname 0.0483 45 H15 -5.3448 0.3035 -1.5443 H 1 noname 0.0444 46 H16 -5.7287 -1.3750 -2.3185 H 1 noname 0.0444 47 H17 -7.6407 -0.4111 1.1711 H 1 noname 0.0296 48 H18 -6.2379 0.7571 0.6896 H 1 noname 0.0296 49 H19 -7.8242 -0.2339 -2.8253 H 1 noname 0.1222 50 H20 -8.8499 0.2193 -0.5774 H 1 noname 0.0428 51 H21 -7.6005 1.6107 -0.8372 H 1 noname 0.0428 @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 1 8 6 9 2 9 7 9 1 10 8 10 2 11 8 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 2 16 14 16 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 23 1 26 22 24 2 27 22 25 1 28 26 25 1 29 26 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 30 1 34 4 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 11 36 1 40 13 37 1 41 14 38 1 42 18 39 1 43 19 40 1 44 21 41 1 45 23 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 52 29 49 1 53 30 50 1 54 30 51 1 @SUBSTRUCTURE 1 noname 1