@MOLECULE 91864427 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.9701 -2.8393 2.9503 Cl 1 noname -0.0870 2 O1 0.1544 -2.7322 0.0460 O.3 1 noname -0.2685 3 N1 -1.8796 0.8717 -4.8322 N.3 1 noname -0.3004 4 N2 0.5042 1.1789 -6.4716 N.3 1 noname -0.3141 5 C1 -1.9341 0.3733 -6.2568 C.3 1 noname 0.0108 6 C2 -0.6554 1.6032 -4.2776 C.3 1 noname 0.0108 7 C3 -2.2495 -0.2323 -3.9418 C.3 1 noname 0.0018 8 C4 -0.8482 1.0616 -7.1090 C.3 1 noname 0.0081 9 C5 0.6073 1.1133 -4.9925 C.3 1 noname 0.0081 10 C6 -2.7547 0.2781 -2.5852 C.3 1 noname -0.0212 11 C7 -2.6185 -0.6550 -1.5079 C.2 1 noname -0.0507 12 C8 -1.7772 -0.6838 -0.4493 C.2 1 noname -0.0239 13 C9 -0.6973 0.1991 -0.2428 C.2 1 noname -0.0283 14 C10 -2.0239 -1.7026 0.4734 C.2 1 noname -0.0006 15 C11 0.6576 -0.2567 -0.0272 C.2 1 noname -0.0287 16 C12 -1.0123 -2.6788 0.7724 C.2 1 noname 0.0151 17 C13 1.0848 -1.6556 0.2417 C.3 1 noname 0.0791 18 C14 -0.9572 1.6148 -0.2744 C.2 1 noname -0.0437 19 C15 -3.2876 -1.7553 1.1599 C.2 1 noname -0.0059 20 C16 1.7513 0.6612 -0.0010 C.2 1 noname -0.0450 21 C17 -1.2235 -3.6898 1.7591 C.2 1 noname -0.0161 22 C18 0.1305 2.5216 -0.2190 C.2 1 noname -0.0565 23 C19 1.4691 2.0466 -0.1115 C.2 1 noname -0.0568 24 C20 -3.4947 -2.7610 2.1360 C.2 1 noname -0.0212 25 C21 -2.4720 -3.7087 2.4394 C.2 1 noname -0.0185 26 H1 -2.9163 0.5860 -6.6788 H 1 noname 0.0443 27 H2 -1.7447 -0.6999 -6.2341 H 1 noname 0.0443 28 H3 -0.7700 2.6754 -4.4363 H 1 noname 0.0443 29 H4 -0.5519 1.4379 -3.2051 H 1 noname 0.0443 30 H5 -3.0242 -0.8362 -4.4142 H 1 noname 0.0433 31 H6 -1.3947 -0.8875 -3.7738 H 1 noname 0.0433 32 H7 -1.1950 2.0501 -7.4101 H 1 noname 0.0441 33 H8 -0.7486 0.5270 -8.0537 H 1 noname 0.0441 34 H9 0.8229 0.0890 -4.6884 H 1 noname 0.0441 35 H10 1.4713 1.6856 -4.6546 H 1 noname 0.0441 36 H11 -3.7986 0.5784 -2.6759 H 1 noname 0.0323 37 H12 -2.0918 1.1100 -2.3475 H 1 noname 0.0323 38 H13 1.1377 0.4935 -6.8880 H 1 noname 0.1223 39 H14 -3.2530 -1.4141 -1.5443 H 1 noname 0.0583 40 H15 1.5091 -1.7197 1.2437 H 1 noname 0.0623 41 H16 1.9558 -1.8283 -0.3905 H 1 noname 0.0623 42 H17 -1.9144 1.9616 -0.3360 H 1 noname 0.0629 43 H18 -4.0218 -1.0799 0.9473 H 1 noname 0.0645 44 H19 2.7108 0.3289 0.0948 H 1 noname 0.0626 45 H20 -0.5003 -4.3777 1.9694 H 1 noname 0.0650 46 H21 -0.0472 3.5253 -0.2566 H 1 noname 0.0622 47 H22 2.2392 2.7154 -0.1140 H 1 noname 0.0622 48 H23 -2.6397 -4.4130 3.1579 H 1 noname 0.0639 @BOND 1 1 24 1 2 2 16 1 3 2 17 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 38 1 10 5 8 1 11 5 26 1 12 5 27 1 13 6 9 1 14 6 28 1 15 6 29 1 16 7 10 1 17 7 30 1 18 7 31 1 19 8 32 1 20 8 33 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 36 1 25 10 37 1 26 11 12 2 27 11 39 1 28 12 13 1 29 12 14 1 30 13 15 1 31 13 18 2 32 14 16 2 33 14 19 1 34 15 17 1 35 15 20 2 36 16 21 1 37 17 40 1 38 17 41 1 39 18 22 1 40 18 42 1 41 19 24 2 42 19 43 1 43 20 23 1 44 20 44 1 45 21 25 2 46 21 45 1 47 22 23 2 48 22 46 1 49 23 47 1 50 24 25 1 51 25 48 1 @SUBSTRUCTURE 1 noname 1