@MOLECULE 91667966 48 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.3719 -0.0827 0.5325 Cl 1 noname -0.0816 2 N1 2.7100 -6.1617 0.4587 N.3 1 noname -0.3038 3 N2 2.2726 -1.0477 0.1016 N.3 1 noname -0.1376 4 N3 0.0215 2.4300 -0.0204 N.2 1 noname -0.2791 5 C1 3.2502 -2.8053 -1.2108 C.3 1 noname -0.0365 6 C2 2.5475 -3.8657 -0.3609 C.3 1 noname -0.0389 7 C3 2.4162 -1.5226 -1.2182 C.3 1 noname 0.0086 8 C4 3.3815 -5.1484 -0.3534 C.3 1 noname -0.0018 9 C5 3.1190 -0.4622 -2.0682 C.3 1 noname -0.0494 10 C6 3.5070 -7.3873 0.4658 C.3 1 noname -0.0046 11 C7 2.5611 -5.6693 1.8272 C.3 1 noname -0.0046 12 C8 1.5421 0.0756 0.0951 C.2 1 noname -0.0089 13 C9 3.6628 -7.9026 -0.9663 C.3 1 noname -0.0524 14 C10 1.8583 -6.7297 2.6772 C.3 1 noname -0.0524 15 C11 0.1301 0.0041 0.2198 C.2 1 noname -0.0226 16 C12 2.1811 1.3366 -0.0365 C.2 1 noname -0.0385 17 C13 -0.6335 1.2362 0.1537 C.2 1 noname 0.0372 18 C14 -0.5223 -1.2428 0.3655 C.2 1 noname -0.0253 19 C15 1.3907 2.5167 -0.0874 C.2 1 noname -0.0088 20 C16 -2.0421 1.2249 0.2432 C.2 1 noname 0.0167 21 C17 -1.9410 -1.2454 0.4593 C.2 1 noname -0.0246 22 C18 -2.6906 -0.0285 0.4042 C.2 1 noname 0.0024 23 H1 3.3612 -3.1724 -2.2311 H 1 noname 0.0283 24 H2 4.2341 -2.5964 -0.7908 H 1 noname 0.0283 25 H3 1.5636 -4.0746 -0.7809 H 1 noname 0.0280 26 H4 2.4365 -3.4986 0.6594 H 1 noname 0.0280 27 H5 1.4323 -1.7315 -1.6383 H 1 noname 0.0465 28 H6 3.4925 -5.5155 -1.3737 H 1 noname 0.0430 29 H7 4.3654 -4.9395 0.0666 H 1 noname 0.0430 30 H8 3.1482 -0.8619 0.4754 H 1 noname 0.1284 31 H9 3.2299 -0.8293 -3.0885 H 1 noname 0.0246 32 H10 2.5247 0.4516 -2.0735 H 1 noname 0.0246 33 H11 4.1028 -0.2533 -1.6482 H 1 noname 0.0246 34 H12 3.0063 -8.1428 1.0714 H 1 noname 0.0427 35 H13 4.4909 -7.1785 0.8859 H 1 noname 0.0427 36 H14 1.9669 -4.7555 1.8220 H 1 noname 0.0427 37 H15 3.5450 -5.4604 2.2473 H 1 noname 0.0427 38 H16 4.2570 -8.8164 -0.9610 H 1 noname 0.0243 39 H17 1.7473 -6.3626 3.6975 H 1 noname 0.0243 40 H18 0.8744 -6.9385 2.2572 H 1 noname 0.0243 41 H19 2.4525 -7.6435 2.6825 H 1 noname 0.0243 42 H20 2.6789 -8.1115 -1.3864 H 1 noname 0.0243 43 H21 4.1635 -7.1471 -1.5719 H 1 noname 0.0243 44 H22 3.1978 1.3951 -0.0940 H 1 noname 0.0655 45 H23 0.0086 -2.1130 0.4022 H 1 noname 0.0630 46 H24 1.8403 3.4282 -0.1736 H 1 noname 0.0839 47 H25 -2.5785 2.0911 0.1937 H 1 noname 0.0661 48 H26 -2.4336 -2.1320 0.5680 H 1 noname 0.0638 @BOND 1 1 22 1 2 2 8 1 3 2 10 1 4 2 11 1 5 3 7 1 6 3 12 1 7 3 30 1 8 4 17 2 9 4 19 1 10 5 6 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 31 1 22 9 32 1 23 9 33 1 24 10 13 1 25 10 34 1 26 10 35 1 27 11 14 1 28 11 36 1 29 11 37 1 30 12 15 2 31 12 16 1 32 13 38 1 33 13 42 1 34 13 43 1 35 14 39 1 36 14 40 1 37 14 41 1 38 15 17 1 39 15 18 1 40 16 19 2 41 16 44 1 42 17 20 1 43 18 21 2 44 18 45 1 45 19 46 1 46 20 22 2 47 20 47 1 48 21 22 1 49 21 48 1 @SUBSTRUCTURE 1 noname 1