@MOLECULE DB04114 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.8319 1.5652 0.3439 Cl 1 noname -0.0816 2 C1 2.1572 1.3947 0.2326 C.2 1 noname 0.0030 3 C2 1.6003 0.1426 -0.1607 C.2 1 noname 0.0151 4 C3 1.3127 2.5059 0.5333 C.2 1 noname -0.0243 5 C4 0.1878 0.0446 -0.2463 C.2 1 noname 0.0266 6 C5 -0.0997 2.4191 0.4448 C.2 1 noname -0.0272 7 N1 -0.3548 -1.1516 -0.5597 N.2 1 noname -0.2874 8 C6 -0.6581 1.1759 0.0474 C.2 1 noname -0.0370 9 C7 -1.6881 -1.3395 -0.5099 C.2 1 noname -0.0077 10 C8 -2.0562 1.0355 0.0120 C.2 1 noname -0.0146 11 C9 -2.5918 -0.2656 -0.1825 C.2 1 noname -0.0407 12 C10 -2.1275 -2.7679 -0.5828 C.3 1 noname 0.0430 13 N2 -2.8600 2.0977 0.1574 N.3 1 noname -0.1494 14 C11 -4.0181 -0.5513 0.2745 C.3 1 noname 0.0261 15 C12 -3.2966 -3.0099 0.4088 C.3 1 noname -0.0169 16 C13 -4.1006 -0.5366 1.8662 C.3 1 noname -0.0249 17 C14 -4.4276 -2.0265 -0.0833 C.3 1 noname -0.0392 18 C15 -2.8769 -2.6990 1.7868 C.2 1 noname -0.0789 19 C16 -3.2468 -1.5967 2.4723 C.2 1 noname -0.0764 20 C17 -2.8051 -1.4413 3.8235 C.3 1 noname -0.0348 21 C18 -1.4666 -0.7005 3.8405 C.3 1 noname -0.0616 22 H1 2.2350 -0.7137 -0.3890 H 1 noname 0.0661 23 H2 1.7608 3.4509 0.8404 H 1 noname 0.0638 24 H3 -0.7329 3.2763 0.6738 H 1 noname 0.0630 25 H4 -2.5202 -2.9116 -1.5894 H 1 noname 0.0338 26 H5 -1.2810 -3.3618 -0.2381 H 1 noname 0.0338 27 H6 -2.4655 3.0259 0.2123 H 1 noname 0.1243 28 H7 -3.8604 1.9703 0.2123 H 1 noname 0.1243 29 H8 -4.6206 0.2064 -0.2265 H 1 noname 0.0357 30 H9 -3.6073 -4.0522 0.4806 H 1 noname 0.0350 31 H10 -3.6693 0.4042 2.2082 H 1 noname 0.0318 32 H11 -5.1207 -0.8014 2.1441 H 1 noname 0.0318 33 H12 -5.3213 -2.2550 0.4974 H 1 noname 0.0279 34 H13 -4.4531 -2.0914 -1.1711 H 1 noname 0.0279 35 H14 -2.2224 -3.3549 2.3607 H 1 noname 0.0578 36 H15 -3.5477 -0.8036 4.3030 H 1 noname 0.0309 37 H16 -2.6340 -2.4521 4.1939 H 1 noname 0.0309 38 H17 -1.1587 -0.5301 4.8722 H 1 noname 0.0234 39 H18 -0.7127 -1.3004 3.3308 H 1 noname 0.0234 40 H19 -1.5747 0.2569 3.3308 H 1 noname 0.0234 @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 5 8 1 8 6 8 1 9 7 9 1 10 8 10 2 11 9 11 2 12 9 12 1 13 10 13 1 14 10 11 1 15 11 14 1 16 15 12 1 17 14 16 1 18 14 17 1 19 15 18 1 20 15 17 1 21 16 19 1 22 18 19 2 23 19 20 1 24 20 21 1 25 3 22 1 26 4 23 1 27 6 24 1 28 12 25 1 29 12 26 1 30 13 27 1 31 13 28 1 32 14 29 1 33 15 30 1 34 16 31 1 35 16 32 1 36 17 33 1 37 17 34 1 38 18 35 1 39 20 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 21 40 1 @SUBSTRUCTURE 1 noname 1