@MOLECULE 100574 55 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5212 -0.5540 -2.3754 Cl 1 noname -0.0804 2 C1 1.9003 -0.1564 -2.1472 C.2 1 noname 0.0069 3 C2 1.2312 -0.7668 -1.0524 C.2 1 noname -0.0049 4 C3 1.2555 0.7115 -3.0565 C.2 1 noname -0.0179 5 C4 -0.1720 -0.5644 -0.8361 C.2 1 noname 0.0096 6 C5 -0.1113 0.9877 -2.8793 C.2 1 noname -0.0064 7 N1 -0.8800 -1.2235 0.1873 N.3 1 noname 0.0881 8 C6 -0.7991 0.3473 -1.7773 C.2 1 noname -0.0048 9 C7 -2.2488 -0.9432 0.3389 C.2 1 noname 0.0787 10 C8 -0.2198 -2.1800 1.0201 C.2 1 noname -0.0422 11 C9 -2.1675 0.6082 -1.5912 C.2 1 noname 0.0823 12 C10 -2.8987 -0.0253 -0.5604 C.2 1 noname 0.0839 13 C11 -3.0592 -1.5565 1.3982 C.2 1 noname 0.1065 14 C12 0.1257 -1.8721 2.4035 C.2 1 noname -0.0489 15 C13 0.2506 -3.4359 0.4755 C.2 1 noname -0.0489 16 O1 -2.7357 1.4518 -2.3299 O.2 1 noname -0.2952 17 C14 -4.3492 0.3136 -0.4335 C.3 1 noname 0.0328 18 O2 -4.2081 -1.9899 1.1391 O.2 1 noname -0.2557 19 O3 -2.6548 -1.6500 2.6979 O.3 1 noname -0.2082 20 C15 0.8090 -2.8135 3.2349 C.2 1 noname -0.0594 21 C16 1.0449 -4.3248 1.2812 C.2 1 noname -0.0594 22 N2 -4.5613 1.3712 0.4941 N.3 1 noname -0.0750 23 C17 -3.3005 -2.2646 3.8370 C.3 1 noname 0.0457 24 C18 1.2812 -4.0306 2.6583 C.2 1 noname -0.0622 25 C19 -5.7749 1.8733 0.9091 C.2 1 noname 0.0092 26 O4 -6.8272 1.3439 0.4580 O.2 1 noname -0.2964 27 C20 -5.8697 2.9781 1.8319 C.2 1 noname -0.0236 28 C21 -7.1662 3.4919 2.2067 C.2 1 noname -0.0074 29 C22 -4.6723 3.5815 2.3606 C.2 1 noname -0.0074 30 C23 -7.2731 4.6056 3.0881 C.2 1 noname -0.0158 31 C24 -4.7626 4.6976 3.2447 C.2 1 noname -0.0158 32 C25 -6.0650 5.1822 3.5838 C.2 1 noname 0.0155 33 O5 -6.1756 6.2380 4.4274 O.3 1 noname -0.2751 34 C26 -6.1855 7.4439 3.6778 C.3 1 noname 0.0423 35 H1 1.8010 -1.3978 -0.3704 H 1 noname 0.0644 36 H2 1.8048 1.1617 -3.8834 H 1 noname 0.0638 37 H3 -0.6153 1.6680 -3.5657 H 1 noname 0.0631 38 H4 -0.1361 -0.9043 2.8311 H 1 noname 0.0629 39 H5 0.0048 -3.7145 -0.5492 H 1 noname 0.0629 40 H6 -4.6747 0.7043 -1.3976 H 1 noname 0.0485 41 H7 -4.8466 -0.5548 -0.0013 H 1 noname 0.0485 42 H8 0.9677 -2.6064 4.2932 H 1 noname 0.0622 43 H9 1.4710 -5.2282 0.8450 H 1 noname 0.0622 44 H10 -3.7552 1.8184 0.9067 H 1 noname 0.1317 45 H11 -3.2474 -3.3493 3.7433 H 1 noname 0.0536 46 H12 -2.7962 -1.9538 4.7519 H 1 noname 0.0536 47 H13 -4.3446 -1.9538 3.8742 H 1 noname 0.0536 48 H14 1.8281 -4.7429 3.2760 H 1 noname 0.0622 49 H15 -8.0759 3.0331 1.8193 H 1 noname 0.0631 50 H16 -3.6914 3.1909 2.0899 H 1 noname 0.0631 51 H17 -8.2469 5.0034 3.3737 H 1 noname 0.0650 52 H18 -3.8647 5.1653 3.6485 H 1 noname 0.0650 53 H19 -6.1924 8.2950 4.3587 H 1 noname 0.0535 54 H20 -5.2958 7.4885 3.0496 H 1 noname 0.0535 55 H21 -7.0757 7.4740 3.0496 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 2 17 11 12 1 18 12 17 1 19 13 18 2 20 13 19 1 21 14 20 1 22 15 21 2 23 17 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 25 26 2 29 25 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 3 35 1 39 4 36 1 40 6 37 1 41 14 38 1 42 15 39 1 43 17 40 1 44 17 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 28 49 1 53 29 50 1 54 30 51 1 55 31 52 1 56 34 53 1 57 34 54 1 58 34 55 1 @SUBSTRUCTURE 1 noname 1