@MOLECULE 50401268 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.3273 -8.0812 -0.9194 Cl 1 noname -0.0430 2 C1 2.5360 -6.9047 -0.8882 C.2 1 noname 0.0268 3 N1 3.6517 -7.0586 -1.6911 N.2 1 noname -0.2252 4 C2 2.3873 -5.7811 -0.0415 C.2 1 noname 0.0380 5 C3 4.6962 -6.1430 -1.7321 C.2 1 noname -0.0087 6 N2 1.3184 -5.6048 0.7471 N.3 1 noname 0.0981 7 C4 3.4700 -4.8492 -0.0953 C.2 1 noname -0.0144 8 C5 4.6277 -4.9693 -0.9018 C.2 1 noname 0.0055 9 S1 0.1401 -4.7486 -0.0900 S 1 noname -0.0376 10 N3 5.6397 -4.0434 -0.9154 N.3 1 noname 0.0158 11 O1 0.6756 -3.2866 -0.4121 O.2 1 noname -0.1891 12 O2 -0.1966 -5.5012 -1.4495 O.2 1 noname -0.1891 13 C6 -1.3476 -4.6343 0.9168 C.3 1 noname 0.0829 14 C7 6.1611 -2.8298 -0.4284 C.2 1 noname 0.0624 15 C8 -1.8450 -6.0415 1.2534 C.3 1 noname -0.0311 16 C9 -2.5293 -5.2318 0.1503 C.3 1 noname -0.0311 17 N4 7.3521 -2.7362 -1.1126 N.2 1 noname -0.2485 18 C10 5.8302 -1.7565 0.4989 C.2 1 noname 0.0100 19 C11 8.2550 -1.7164 -0.9948 C.2 1 noname 0.0086 20 C12 4.7023 -1.5454 1.3478 C.2 1 noname 0.0827 21 C13 6.7982 -0.6954 0.6036 C.2 1 noname -0.0056 22 C14 8.0008 -0.6471 -0.1182 C.2 1 noname -0.0421 23 N5 4.5998 -0.4298 2.1603 N.2 1 noname -0.2174 24 N6 3.6851 -2.4452 1.3822 N.2 1 noname -0.2388 25 C15 3.5296 -0.2222 2.9707 C.2 1 noname 0.0964 26 C16 2.6015 -2.2527 2.1908 C.2 1 noname 0.0686 27 N7 2.5431 -1.1410 2.9731 N.2 1 noname -0.2276 28 N8 3.4564 0.8673 3.7474 N.3 1 noname -0.0771 29 C17 1.5169 -3.2298 2.2156 C.3 1 noname 0.0696 30 H1 5.5406 -6.3389 -2.3929 H 1 noname 0.0857 31 H2 1.3810 -5.9937 1.6771 H 1 noname 0.1503 32 H3 3.4068 -3.9643 0.5379 H 1 noname 0.0658 33 H4 6.2937 -4.4268 -1.5827 H 1 noname 0.1358 34 H5 -1.2664 -3.7347 1.5268 H 1 noname 0.0514 35 H6 -1.2106 -6.8602 0.9135 H 1 noname 0.0283 36 H7 -2.4024 -6.1348 2.1854 H 1 noname 0.0283 37 H8 -3.5090 -4.8254 0.4018 H 1 noname 0.0283 38 H9 -2.3172 -5.5508 -0.8701 H 1 noname 0.0283 39 H10 9.1659 -1.7555 -1.5922 H 1 noname 0.0839 40 H11 6.6055 0.1358 1.2819 H 1 noname 0.0631 41 H12 8.7022 0.1794 -0.0037 H 1 noname 0.0639 42 H13 4.3015 1.3366 4.0401 H 1 noname 0.1273 43 H14 2.5560 1.2193 4.0401 H 1 noname 0.1273 44 H15 1.2599 -3.4612 3.2493 H 1 noname 0.0312 45 H16 0.6448 -2.8175 1.7080 H 1 noname 0.0312 46 H17 1.8362 -4.1400 1.7080 H 1 noname 0.0312 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 16 1 20 17 19 1 21 18 20 1 22 18 21 2 23 19 22 2 24 20 23 2 25 20 24 1 26 21 22 1 27 23 25 1 28 24 26 2 29 25 27 2 30 25 28 1 31 26 29 1 32 26 27 1 33 5 30 1 34 6 31 1 35 7 32 1 36 10 33 1 37 13 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 19 39 1 43 21 40 1 44 22 41 1 45 28 42 1 46 28 43 1 47 29 44 1 48 29 45 1 49 29 46 1 @SUBSTRUCTURE 1 noname 1