@MOLECULE 71586887 49 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.3719 -0.0827 0.5325 Cl 1 noname -0.0816 2 O1 4.4369 -9.0930 -0.9594 O.3 1 noname -0.3949 3 N1 2.7100 -6.1617 0.4587 N.3 1 noname -0.3012 4 N2 2.2726 -1.0477 0.1016 N.3 1 noname -0.1376 5 N3 0.0215 2.4300 -0.0204 N.2 1 noname -0.2791 6 C1 3.2502 -2.8053 -1.2108 C.3 1 noname -0.0365 7 C2 2.5475 -3.8657 -0.3609 C.3 1 noname -0.0389 8 C3 2.4162 -1.5226 -1.2182 C.3 1 noname 0.0086 9 C4 3.3815 -5.1484 -0.3534 C.3 1 noname -0.0016 10 C5 3.5070 -7.3873 0.4658 C.3 1 noname 0.0215 11 C6 3.1190 -0.4622 -2.0682 C.3 1 noname -0.0494 12 C7 2.5611 -5.6693 1.8272 C.3 1 noname -0.0045 13 C8 1.5421 0.0756 0.0951 C.2 1 noname -0.0089 14 C9 3.6628 -7.9026 -0.9663 C.3 1 noname 0.0559 15 C10 1.8583 -6.7297 2.6772 C.3 1 noname -0.0524 16 C11 0.1301 0.0041 0.2198 C.2 1 noname -0.0226 17 C12 2.1811 1.3366 -0.0365 C.2 1 noname -0.0385 18 C13 -0.6335 1.2362 0.1537 C.2 1 noname 0.0372 19 C14 -0.5223 -1.2428 0.3655 C.2 1 noname -0.0253 20 C15 1.3907 2.5167 -0.0874 C.2 1 noname -0.0088 21 C16 -2.0421 1.2249 0.2432 C.2 1 noname 0.0167 22 C17 -1.9410 -1.2454 0.4593 C.2 1 noname -0.0246 23 C18 -2.6906 -0.0285 0.4042 C.2 1 noname 0.0024 24 H1 3.3612 -3.1724 -2.2311 H 1 noname 0.0283 25 H2 4.2341 -2.5964 -0.7908 H 1 noname 0.0283 26 H3 1.5636 -4.0746 -0.7809 H 1 noname 0.0280 27 H4 2.4365 -3.4986 0.6594 H 1 noname 0.0280 28 H5 1.4323 -1.7315 -1.6383 H 1 noname 0.0465 29 H6 3.4925 -5.5155 -1.3737 H 1 noname 0.0430 30 H7 4.3654 -4.9395 0.0666 H 1 noname 0.0430 31 H8 3.1482 -0.8619 0.4754 H 1 noname 0.1284 32 H9 3.0063 -8.1428 1.0714 H 1 noname 0.0454 33 H10 4.4909 -7.1785 0.8859 H 1 noname 0.0454 34 H11 3.2299 -0.8293 -3.0885 H 1 noname 0.0246 35 H12 2.5247 0.4516 -2.0735 H 1 noname 0.0246 36 H13 4.1028 -0.2533 -1.6482 H 1 noname 0.0246 37 H14 1.9669 -4.7555 1.8220 H 1 noname 0.0427 38 H15 3.5450 -5.4604 2.2473 H 1 noname 0.0427 39 H16 2.6789 -8.1115 -1.3864 H 1 noname 0.0576 40 H17 4.1635 -7.1471 -1.5719 H 1 noname 0.0576 41 H18 1.7473 -6.3626 3.6975 H 1 noname 0.0243 42 H19 0.8744 -6.9385 2.2572 H 1 noname 0.0243 43 H20 2.4525 -7.6435 2.6825 H 1 noname 0.0243 44 H21 3.1978 1.3951 -0.0940 H 1 noname 0.0655 45 H22 0.0086 -2.1130 0.4022 H 1 noname 0.0630 46 H23 1.8403 3.4282 -0.1736 H 1 noname 0.0839 47 H24 -2.5785 2.0911 0.1937 H 1 noname 0.0661 48 H25 4.5367 -9.4231 -1.8768 H 1 noname 0.2100 49 H26 -2.4336 -2.1320 0.5680 H 1 noname 0.0638 @BOND 1 1 23 1 2 2 14 1 3 2 48 1 4 3 9 1 5 3 10 1 6 3 12 1 7 4 8 1 8 4 13 1 9 4 31 1 10 5 18 2 11 5 20 1 12 6 7 1 13 6 8 1 14 6 24 1 15 6 25 1 16 7 9 1 17 7 26 1 18 7 27 1 19 8 11 1 20 8 28 1 21 9 29 1 22 9 30 1 23 10 14 1 24 10 32 1 25 10 33 1 26 11 34 1 27 11 35 1 28 11 36 1 29 12 15 1 30 12 37 1 31 12 38 1 32 13 16 2 33 13 17 1 34 14 39 1 35 14 40 1 36 15 41 1 37 15 42 1 38 15 43 1 39 16 18 1 40 16 19 1 41 17 20 2 42 17 44 1 43 18 21 1 44 19 22 2 45 19 45 1 46 20 46 1 47 21 23 2 48 21 47 1 49 22 23 1 50 22 49 1 @SUBSTRUCTURE 1 noname 1