@MOLECULE 56841979 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.0588 0.1286 1.3367 Cl 1 noname -0.0834 2 O1 2.8733 1.8287 -0.8165 O.2 1 noname -0.2483 3 N1 1.5565 0.0493 -0.3625 N.3 1 noname -0.1085 4 N2 0.6838 2.1093 0.0515 N.3 1 noname -0.1036 5 N3 5.0176 -2.9979 1.2337 N.3 1 noname -0.3092 6 C1 2.4884 -0.9972 -0.7525 C.3 1 noname 0.0134 7 C2 0.2854 -0.1143 0.0605 C.2 1 noname 0.0143 8 C3 3.2805 -1.4574 0.4730 C.3 1 noname -0.0266 9 C4 -0.2723 1.1458 0.3174 C.2 1 noname 0.0200 10 C5 1.7677 1.3878 -0.3860 C.2 1 noname 0.1367 11 C6 4.2607 -2.5582 0.0627 C.3 1 noname -0.0012 12 C7 -0.4672 -1.3011 0.2187 C.2 1 noname -0.0142 13 C8 0.5835 3.5273 0.1690 C.2 1 noname -0.0167 14 C9 -1.6391 1.1519 0.7486 C.2 1 noname 0.0118 15 C10 -1.8279 -1.2377 0.6142 C.2 1 noname -0.0159 16 C11 -2.4152 -0.0037 0.8893 C.2 1 noname -0.0030 17 C12 1.6503 4.4205 -0.2141 C.2 1 noname -0.0277 18 C13 -0.5861 4.2085 0.6950 C.2 1 noname -0.0277 19 C14 5.9543 -4.0498 0.8417 C.3 1 noname -0.0136 20 C15 4.0960 -3.5173 2.2428 C.3 1 noname -0.0136 21 C16 1.5398 5.8350 -0.1111 C.2 1 noname -0.0520 22 C17 -0.7083 5.6192 0.7763 C.2 1 noname -0.0520 23 C18 0.3659 6.4420 0.3722 C.2 1 noname -0.0558 24 H1 1.9353 -1.8408 -1.1654 H 1 noname 0.0440 25 H2 3.1755 -0.6100 -1.5048 H 1 noname 0.0440 26 H3 2.5934 -1.8446 1.2253 H 1 noname 0.0293 27 H4 3.8336 -0.6138 0.8859 H 1 noname 0.0293 28 H5 3.7076 -3.4018 -0.3502 H 1 noname 0.0430 29 H6 4.9478 -2.1710 -0.6896 H 1 noname 0.0430 30 H7 -0.0347 -2.2069 0.0324 H 1 noname 0.0640 31 H8 -2.1823 1.9617 0.9707 H 1 noname 0.0655 32 H9 -2.3747 -2.0962 0.6755 H 1 noname 0.0638 33 H10 2.5472 4.1088 -0.5811 H 1 noname 0.0639 34 H11 -1.4052 3.7670 1.0731 H 1 noname 0.0639 35 H12 4.6603 -3.8452 3.1158 H 1 noname 0.0394 36 H13 6.5186 -4.3777 1.7148 H 1 noname 0.0394 37 H14 5.4012 -4.8934 0.4288 H 1 noname 0.0394 38 H15 6.6414 -3.6626 0.0894 H 1 noname 0.0394 39 H16 3.3976 -2.7331 2.5351 H 1 noname 0.0394 40 H17 3.5429 -4.3609 1.8299 H 1 noname 0.0394 41 H18 2.3263 6.4203 -0.3928 H 1 noname 0.0623 42 H19 -1.5700 6.0384 1.1258 H 1 noname 0.0623 43 H20 0.2922 7.4577 0.4297 H 1 noname 0.0622 @BOND 1 1 16 1 2 2 10 2 3 3 6 1 4 3 7 1 5 3 10 1 6 4 9 1 7 4 10 1 8 4 13 1 9 5 11 1 10 5 19 1 11 5 20 1 12 6 8 1 13 6 24 1 14 6 25 1 15 7 9 2 16 7 12 1 17 8 11 1 18 8 26 1 19 8 27 1 20 9 14 1 21 11 28 1 22 11 29 1 23 12 15 2 24 12 30 1 25 13 17 2 26 13 18 1 27 14 16 2 28 14 31 1 29 15 16 1 30 15 32 1 31 17 21 1 32 17 33 1 33 18 22 2 34 18 34 1 35 19 36 1 36 19 37 1 37 19 38 1 38 20 35 1 39 20 39 1 40 20 40 1 41 21 23 2 42 21 41 1 43 22 23 1 44 22 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1