@MOLECULE 50430376 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.2888 6.3338 -1.3228 Cl 1 noname -0.0845 2 C1 4.6652 4.7976 -1.0110 C.2 1 noname -0.0121 3 C2 3.7691 4.6105 0.0350 C.2 1 noname -0.0240 4 C3 5.0474 3.7191 -1.8001 C.2 1 noname -0.0240 5 C4 3.2553 3.3448 0.2919 C.2 1 noname -0.0398 6 C5 4.5336 2.4533 -1.5432 C.2 1 noname -0.0398 7 C6 3.6375 2.2662 -0.4972 C.2 1 noname -0.0401 8 C7 3.0978 0.9367 -0.2274 C.3 1 noname 0.0925 9 N1 4.1548 0.0512 0.0671 N.3 1 noname -0.0658 10 C8 2.3743 0.4576 -1.4015 C.2 1 noname -0.0045 11 C9 4.1968 -0.5711 1.2530 C.2 1 noname 0.0483 12 N2 1.0431 0.7088 -1.5584 N.2 1 noname -0.2161 13 N3 3.0108 -0.2576 -2.3795 N.3 1 noname 0.0437 14 O1 5.1339 -1.3562 1.5141 O.2 1 noname -0.2910 15 C10 3.1481 -0.3323 2.2403 C.3 1 noname 0.0720 16 C11 0.3714 0.2954 -2.6739 C.2 1 noname 0.0444 17 C12 2.3932 -0.7285 -3.5105 C.2 1 noname 0.0514 18 N4 3.7413 0.2182 3.4579 N.3 1 noname -0.3010 19 C13 1.0207 -0.4612 -3.7133 C.2 1 noname 0.0336 20 C14 -0.9961 0.6484 -2.7517 C.2 1 noname -0.0002 21 O2 3.0388 -1.3878 -4.3536 O.2 1 noname -0.2887 22 C15 2.6911 0.4573 4.4466 C.3 1 noname -0.0131 23 C16 4.4130 1.4787 3.1459 C.3 1 noname -0.0131 24 C17 0.2685 -0.9742 -4.8092 C.2 1 noname 0.0135 25 C18 -1.7247 0.1471 -3.8528 C.2 1 noname -0.0128 26 C19 -1.1471 -0.7201 -4.8386 C.2 1 noname -0.0207 27 C20 -2.0627 -1.4946 -5.6419 C.2 1 noname 0.0099 28 C21 -3.3607 -1.1786 -6.0622 C.2 1 noname 0.0275 29 C22 -1.9218 -2.8325 -6.0277 C.2 1 noname -0.0740 30 N5 -3.9142 -2.2691 -6.6261 N.2 1 noname -0.2990 31 N6 -3.0660 -3.2388 -6.6078 N.3 1 noname -0.0307 32 H1 3.4694 5.4563 0.6538 H 1 noname 0.0638 33 H2 5.7501 3.8658 -2.6204 H 1 noname 0.0638 34 H3 2.5526 3.1980 1.1121 H 1 noname 0.0626 35 H4 4.8333 1.6075 -2.1620 H 1 noname 0.0626 36 H5 2.4387 0.9632 0.6404 H 1 noname 0.0599 37 H6 4.8997 -0.1419 -0.5872 H 1 noname 0.1321 38 H7 3.9951 -0.4494 -2.2594 H 1 noname 0.1387 39 H8 2.4991 0.4406 1.8287 H 1 noname 0.0526 40 H9 2.7363 -1.3067 2.5032 H 1 noname 0.0526 41 H10 -1.4673 1.2783 -1.9972 H 1 noname 0.0645 42 H11 3.1077 0.3625 5.4493 H 1 noname 0.0394 43 H12 2.2889 1.4617 4.3137 H 1 noname 0.0394 44 H13 1.8937 -0.2739 4.3137 H 1 noname 0.0394 45 H14 4.6831 1.9855 4.0723 H 1 noname 0.0394 46 H15 5.3138 1.2766 2.5664 H 1 noname 0.0394 47 H16 3.7430 2.1137 2.5664 H 1 noname 0.0394 48 H17 0.7597 -1.5423 -5.5991 H 1 noname 0.0638 49 H18 -2.7705 0.4401 -3.9452 H 1 noname 0.0629 50 H19 -3.8686 -0.2192 -5.9643 H 1 noname 0.0863 51 H20 -1.0458 -3.4675 -5.8952 H 1 noname 0.0813 52 H21 -3.2634 -4.1558 -6.9824 H 1 noname 0.1747 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 8 7 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 15 18 1 19 16 19 2 20 16 20 1 21 17 21 2 22 17 19 1 23 18 22 1 24 18 23 1 25 19 24 1 26 20 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 27 28 1 31 27 29 2 32 28 30 2 33 29 31 1 34 30 31 1 35 3 32 1 36 4 33 1 37 5 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 20 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 25 49 1 53 28 50 1 54 29 51 1 55 31 52 1 @SUBSTRUCTURE 1 noname 1