@MOLECULE 111728 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 2.6635 2.8390 3.9437 O.2 1 noname -0.2924 2 C1 3.0085 1.8747 3.2270 C.2 1 noname -0.0370 3 N1 2.0890 1.0067 2.7836 N.3 1 noname -0.0632 4 N2 4.2979 1.7091 2.9021 N.3 1 noname -0.0740 5 C2 2.5208 -0.1414 1.9268 C.3 1 noname 0.0076 6 C3 0.6549 1.2077 3.1564 C.3 1 noname 0.0076 7 C4 5.1449 2.8302 2.7840 C.3 1 noname -0.0076 8 C5 1.4613 -1.2519 1.7054 C.3 1 noname -0.0340 9 C6 -0.3676 0.6517 2.1311 C.3 1 noname -0.0340 10 C7 0.0053 -0.7266 1.4912 C.3 1 noname -0.0248 11 C8 -0.8953 -1.8153 2.1667 C.3 1 noname -0.0341 12 C9 -0.1794 -0.4640 -0.0425 C.3 1 noname -0.0341 13 C10 -1.4487 -2.8670 1.1695 C.3 1 noname 0.0051 14 C11 -1.2809 -1.3047 -0.7669 C.3 1 noname 0.0051 15 N3 -2.0951 -2.1532 0.1027 N.3 1 noname -0.0900 16 C12 -3.4733 -2.2851 0.0038 C.2 1 noname 0.0563 17 N4 -4.0513 -3.5414 0.1117 N.2 1 noname -0.2405 18 C13 -4.3163 -1.1429 -0.1348 C.2 1 noname 0.0226 19 C14 -5.4034 -3.7285 0.1264 C.2 1 noname 0.0409 20 C15 -3.8650 0.0634 -0.2790 C.1 1 noname -0.0112 21 C16 -5.7114 -1.3560 -0.0966 C.2 1 noname 0.0318 22 N5 -6.1983 -2.6275 0.0338 N.2 1 noname -0.2612 23 C17 -3.3692 1.1458 -0.4306 C.1 1 noname -0.0264 24 C18 -6.6295 -0.2252 -0.1957 C.3 1 noname 0.0469 25 C19 -2.8530 2.3147 -0.5821 C.2 1 noname -0.0258 26 C20 -7.5264 -0.4025 -1.4224 C.3 1 noname -0.0597 27 C21 -2.4696 3.0593 0.5729 C.2 1 noname 0.0130 28 C22 -2.6959 2.8611 -1.8925 C.2 1 noname -0.0243 29 N6 -1.9440 4.3137 0.3492 N.2 1 noname -0.2633 30 C23 -2.1519 4.1611 -2.0891 C.2 1 noname -0.0315 31 C24 -1.7780 4.8729 -0.9049 C.2 1 noname 0.0173 32 N7 -1.2578 6.1030 -1.0132 N.3 1 noname -0.1209 33 H1 4.6227 0.7648 2.7503 H 1 noname 0.1320 34 H2 2.7071 0.2991 0.9474 H 1 noname 0.0436 35 H3 3.3369 -0.6072 2.4792 H 1 noname 0.0436 36 H4 0.5189 0.6288 4.0699 H 1 noname 0.0436 37 H5 0.5178 2.2889 3.1709 H 1 noname 0.0436 38 H6 5.4150 3.1878 3.7776 H 1 noname 0.0397 39 H7 6.0473 2.5483 2.2415 H 1 noname 0.0397 40 H8 4.6270 3.6212 2.2415 H 1 noname 0.0397 41 H9 1.7414 -1.7406 0.7722 H 1 noname 0.0285 42 H10 1.4380 -1.8225 2.6338 H 1 noname 0.0285 43 H11 -1.2798 0.4746 2.7009 H 1 noname 0.0285 44 H12 -0.3690 1.3672 1.3088 H 1 noname 0.0285 45 H13 -0.2449 -2.3661 2.8463 H 1 noname 0.0285 46 H14 -1.7671 -1.2881 2.5541 H 1 noname 0.0285 47 H15 -0.5130 0.5709 -0.1189 H 1 noname 0.0285 48 H16 0.7611 -0.7687 -0.5017 H 1 noname 0.0285 49 H17 -0.6059 -3.3867 0.7137 H 1 noname 0.0435 50 H18 -2.2341 -3.4350 1.6681 H 1 noname 0.0435 51 H19 -1.9925 -0.5949 -1.1889 H 1 noname 0.0435 52 H20 -0.7628 -2.0091 -1.4176 H 1 noname 0.0435 53 H21 -5.8350 -4.7259 0.2096 H 1 noname 0.1062 54 H22 -7.2658 -0.2774 0.6877 H 1 noname 0.0329 55 H23 -6.0065 0.6526 -0.3675 H 1 noname 0.0329 56 H24 -7.6692 -1.4653 -1.6176 H 1 noname 0.0234 57 H25 -8.4930 0.0658 -1.2365 H 1 noname 0.0234 58 H26 -7.0562 0.0658 -2.2871 H 1 noname 0.0234 59 H27 -2.5744 2.6831 1.5905 H 1 noname 0.0853 60 H28 -2.9972 2.2743 -2.7602 H 1 noname 0.0637 61 H29 -2.0291 4.5855 -3.0855 H 1 noname 0.0656 62 H30 -0.2561 6.2259 -1.0540 H 1 noname 0.1257 63 H31 -1.8673 6.9073 -1.0540 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 1 22 18 21 2 23 19 22 2 24 20 23 3 25 21 24 1 26 21 22 1 27 23 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 4 33 1 37 5 34 1 38 5 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 7 39 1 43 7 40 1 44 8 41 1 45 8 42 1 46 9 43 1 47 9 44 1 48 11 45 1 49 11 46 1 50 12 47 1 51 12 48 1 52 13 49 1 53 13 50 1 54 14 51 1 55 14 52 1 56 19 53 1 57 24 54 1 58 24 55 1 59 26 56 1 60 26 57 1 61 26 58 1 62 27 59 1 63 28 60 1 64 30 61 1 65 32 62 1 66 32 63 1 @SUBSTRUCTURE 1 noname 1