@MOLECULE 50341231 43 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9407 -2.0482 3.2324 Cl 1 noname -0.0634 2 C1 3.9793 -2.2027 1.8548 C.2 1 noname 0.0452 3 C2 4.0575 -3.3736 1.0309 C.2 1 noname 0.0546 4 C3 3.0679 -1.1722 1.4794 C.2 1 noname 0.0170 5 F1 4.8492 -4.3389 1.3970 F 1 noname -0.1579 6 C4 3.3031 -3.5286 -0.1774 C.2 1 noname 0.0094 7 C5 2.3052 -1.2536 0.2501 C.2 1 noname -0.0118 8 C6 2.4862 -2.4266 -0.5817 C.2 1 noname -0.0129 9 N1 1.4330 -0.1932 -0.0866 N.3 1 noname -0.1148 10 C7 0.0152 -0.2424 -0.0834 C.2 1 noname 0.0146 11 C8 2.0726 1.0177 -0.3677 C.2 1 noname 0.1014 12 C9 -0.8601 -1.3776 0.0125 C.2 1 noname 0.0167 13 C10 -0.6928 1.0126 -0.2664 C.2 1 noname 0.0112 14 O1 3.3200 1.0215 -0.4483 O.2 1 noname -0.2762 15 C11 1.3850 2.2424 -0.5666 C.2 1 noname 0.0510 16 C12 -2.2911 -1.1796 0.0342 C.2 1 noname 0.0436 17 C13 -0.4531 -2.7096 -0.0978 C.2 1 noname -0.0080 18 C14 -2.0870 1.1631 -0.2211 C.2 1 noname 0.0096 19 C15 -0.0195 2.2260 -0.4976 C.2 1 noname 0.0024 20 N2 -2.8221 0.0574 -0.0320 N.2 1 noname -0.2433 21 C16 -3.2691 -2.2117 -0.0136 C.2 1 noname -0.0073 22 C17 -1.3859 -3.7291 -0.4570 C.2 1 noname -0.0318 23 C18 -2.7920 -3.5152 -0.3041 C.2 1 noname -0.0246 24 C19 -0.8507 -4.8252 -1.1834 C.2 1 noname 0.0113 25 C20 -1.2059 -6.1656 -1.2272 C.2 1 noname 0.0288 26 C21 0.1969 -4.7161 -2.1051 C.2 1 noname -0.0711 27 N3 -0.3499 -6.7455 -2.0924 N.2 1 noname -0.2953 28 N4 0.4859 -5.9070 -2.6116 N.3 1 noname -0.0259 29 C22 1.5075 -6.2019 -3.5375 C.3 1 noname -0.0383 30 H1 2.9528 -0.3126 2.1397 H 1 noname 0.0656 31 H2 3.3488 -4.4460 -0.7643 H 1 noname 0.0654 32 H3 1.9882 -2.4821 -1.5497 H 1 noname 0.0640 33 H4 1.9210 3.1701 -0.7670 H 1 noname 0.0675 34 H5 0.5914 -2.9534 0.0964 H 1 noname 0.0636 35 H6 -2.5908 2.1234 -0.3311 H 1 noname 0.0846 36 H7 -0.5840 3.1500 -0.6227 H 1 noname 0.0631 37 H8 -4.3265 -2.0144 0.1627 H 1 noname 0.0645 38 H9 -3.4960 -4.3408 -0.4084 H 1 noname 0.0629 39 H10 -2.0064 -6.6682 -0.6843 H 1 noname 0.0863 40 H11 0.7266 -3.8086 -2.3950 H 1 noname 0.0815 41 H12 2.4192 -6.4650 -3.0012 H 1 noname 0.0453 42 H13 1.1998 -7.0393 -4.1637 H 1 noname 0.0453 43 H14 1.6933 -5.3292 -4.1637 H 1 noname 0.0453 @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 6 8 2 8 7 9 1 9 7 8 1 10 9 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 2 18 13 18 1 19 13 19 1 20 15 19 2 21 16 20 1 22 16 21 2 23 17 22 1 24 18 20 2 25 21 23 1 26 22 24 1 27 22 23 2 28 24 25 1 29 24 26 2 30 25 27 2 31 26 28 1 32 27 28 1 33 28 29 1 34 4 30 1 35 6 31 1 36 8 32 1 37 15 33 1 38 17 34 1 39 18 35 1 40 19 36 1 41 21 37 1 42 23 38 1 43 25 39 1 44 26 40 1 45 29 41 1 46 29 42 1 47 29 43 1 @SUBSTRUCTURE 1 noname 1