@MOLECULE 50430357 43 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.9160 3.9991 3.6635 Cl 1 noname -0.0841 2 C1 3.6419 3.8646 2.0043 C.2 1 noname -0.0097 3 C2 3.6508 2.6140 1.3976 C.2 1 noname -0.0160 4 C3 3.4072 5.0043 1.2440 C.2 1 noname -0.0266 5 C4 3.4249 2.5032 0.0305 C.2 1 noname -0.0340 6 C5 3.1813 4.8935 -0.1230 C.2 1 noname -0.0483 7 C6 3.1902 3.6429 -0.7298 C.2 1 noname -0.0464 8 C7 3.4343 1.1897 -0.6068 C.3 1 noname 0.0837 9 N1 4.4772 1.1522 -1.6307 N.3 1 noname -0.3181 10 C8 2.1357 0.9397 -1.2255 C.2 1 noname -0.0023 11 N2 1.1305 0.3317 -0.5215 N.2 1 noname -0.2052 12 N3 1.8972 1.3059 -2.5151 N.3 1 noname 0.0440 13 C9 -0.1017 0.0867 -1.0860 C.2 1 noname 0.0675 14 C10 0.7038 1.1125 -3.1564 C.2 1 noname 0.0532 15 C11 -1.1154 -0.5654 -0.3259 C.2 1 noname 0.0558 16 C12 -0.3423 0.4954 -2.4510 C.2 1 noname 0.0399 17 O1 0.5483 1.4765 -4.3421 O.2 1 noname -0.2884 18 O2 -0.8957 -0.9643 0.9449 O.3 1 noname -0.2651 19 C13 -2.3765 -0.7791 -0.9680 C.2 1 noname 0.0141 20 C14 -1.5817 0.2619 -3.0603 C.2 1 noname -0.0004 21 C15 -1.2473 0.0829 1.8372 C.3 1 noname 0.0424 22 C16 -2.6264 -0.3678 -2.3309 C.2 1 noname -0.0137 23 C17 -3.9145 -0.4161 -2.9888 C.2 1 noname 0.0101 24 C18 -4.2365 -0.5242 -4.3613 C.2 1 noname 0.0275 25 C19 -5.1761 -0.2649 -2.3936 C.2 1 noname -0.0727 26 N4 -5.5635 -0.4050 -4.5150 N.2 1 noname -0.2989 27 N5 -6.1087 -0.2554 -3.3557 N.3 1 noname -0.0298 28 H1 3.8348 1.7203 1.9938 H 1 noname 0.0641 29 H2 3.4002 5.9849 1.7198 H 1 noname 0.0638 30 H3 2.9972 5.7872 -0.7192 H 1 noname 0.0623 31 H4 3.0131 3.5560 -1.8018 H 1 noname 0.0626 32 H5 3.6320 0.4240 0.1434 H 1 noname 0.0592 33 H6 4.8060 0.2651 -1.9844 H 1 noname 0.1194 34 H7 4.8688 2.0134 -1.9844 H 1 noname 0.1194 35 H8 2.6492 1.7465 -3.0256 H 1 noname 0.1387 36 H9 -3.1693 -1.2692 -0.4029 H 1 noname 0.0657 37 H10 -1.7321 0.5683 -4.0955 H 1 noname 0.0638 38 H11 -1.1317 -0.2613 2.8649 H 1 noname 0.0535 39 H12 -0.5963 0.9402 1.6658 H 1 noname 0.0535 40 H13 -2.2837 0.3737 1.6658 H 1 noname 0.0535 41 H14 -3.5501 -0.6795 -5.1937 H 1 noname 0.0863 42 H15 -5.4005 -0.1684 -1.3313 H 1 noname 0.0813 43 H16 -7.1041 -0.1482 -3.2229 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 8 5 1 8 6 7 1 9 8 9 1 10 8 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 2 18 14 16 1 19 15 18 1 20 15 19 1 21 16 20 2 22 18 21 1 23 19 22 2 24 20 22 1 25 22 23 1 26 23 24 1 27 23 25 2 28 24 26 2 29 25 27 1 30 26 27 1 31 3 28 1 32 4 29 1 33 6 30 1 34 7 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 12 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 21 40 1 44 24 41 1 45 25 42 1 46 27 43 1 @SUBSTRUCTURE 1 noname 1