@MOLECULE 127438 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 6.3100 -0.4368 0.4823 O.2 1 noname -0.2509 2 C1 5.2031 0.0237 0.8364 C.2 1 noname 0.1315 3 N1 4.6880 1.2100 0.3988 N.3 1 noname -0.0966 4 N2 4.3653 -0.5890 1.7002 N.3 1 noname -0.1028 5 C2 3.4891 1.3294 0.9970 C.2 1 noname 0.0662 6 C3 5.3013 2.1654 -0.5036 C.3 1 noname 0.0260 7 C4 3.3046 0.2162 1.8205 C.2 1 noname 0.0538 8 C5 4.5678 -1.8267 2.3445 C.3 1 noname 0.0008 9 C6 2.4746 2.3275 0.9449 C.2 1 noname 0.0553 10 C7 5.9532 3.3723 0.2695 C.3 1 noname -0.0237 11 C8 6.0807 1.5616 -1.7242 C.3 1 noname -0.0237 12 C9 2.1619 0.0533 2.6235 C.2 1 noname 0.0381 13 N3 2.5180 3.4072 0.1366 N.2 1 noname -0.2122 14 C10 1.3220 2.1543 1.7647 C.2 1 noname 0.0314 15 C11 7.2794 3.8867 -0.3598 C.3 1 noname 0.0002 16 C12 7.6010 1.5311 -1.4238 C.3 1 noname 0.0002 17 N4 1.2247 1.0460 2.5582 N.2 1 noname -0.2292 18 C13 1.4946 4.3120 0.0481 C.2 1 noname 0.0276 19 C14 0.2734 3.1066 1.7674 C.2 1 noname 0.0061 20 N5 8.1801 2.8094 -0.8898 N.3 1 noname -0.2959 21 C15 1.6779 5.1993 -1.0428 C.2 1 noname 0.0215 22 C16 0.3565 4.2157 0.8912 C.2 1 noname 0.0024 23 C17 9.0940 3.3805 -1.8776 C.3 1 noname 0.0574 24 C18 2.8619 5.8728 -1.3728 C.2 1 noname 0.0345 25 C19 0.8157 5.3547 -2.1281 C.2 1 noname -0.0506 26 C20 9.9000 4.4233 -1.2493 C.2 1 noname 0.1445 27 N6 2.6810 6.3369 -2.6209 N.2 1 noname -0.2916 28 N7 1.4941 6.0332 -3.0598 N.3 1 noname -0.0118 29 O2 11.1453 4.3189 -1.2211 O.2 1 noname -0.2933 30 C21 9.2514 5.5880 -0.6540 C.3 1 noname 0.0133 31 C22 0.9950 6.3709 -4.3345 C.3 1 noname -0.0358 32 C23 9.1116 6.6882 -1.7081 C.3 1 noname -0.0558 33 C24 10.0981 6.1031 0.5116 C.3 1 noname -0.0558 34 H1 4.4099 2.5495 -0.9995 H 1 noname 0.0477 35 H2 4.5442 -1.6822 3.4246 H 1 noname 0.0404 36 H3 3.7796 -2.5211 2.0534 H 1 noname 0.0404 37 H4 5.5362 -2.2336 2.0534 H 1 noname 0.0404 38 H5 5.2489 4.1998 0.1842 H 1 noname 0.0296 39 H6 6.2259 2.9879 1.2523 H 1 noname 0.0296 40 H7 5.7643 0.5228 -1.8186 H 1 noname 0.0296 41 H8 5.9451 2.2506 -2.5579 H 1 noname 0.0296 42 H9 2.0083 -0.8095 3.2716 H 1 noname 0.0857 43 H10 6.9970 4.4728 -1.2344 H 1 noname 0.0431 44 H11 7.8428 4.3517 0.4492 H 1 noname 0.0431 45 H12 7.7360 0.8065 -0.6208 H 1 noname 0.0431 46 H13 8.0957 1.3799 -2.3832 H 1 noname 0.0431 47 H14 -0.5823 2.9879 2.4320 H 1 noname 0.0646 48 H15 -0.4296 4.9705 0.8665 H 1 noname 0.0646 49 H16 9.7804 2.5854 -2.1686 H 1 noname 0.0512 50 H17 8.4774 3.8710 -2.6309 H 1 noname 0.0512 51 H18 3.7591 6.0103 -0.7692 H 1 noname 0.0863 52 H19 -0.2119 5.0058 -2.2305 H 1 noname 0.0816 53 H20 8.2717 5.2624 -0.3044 H 1 noname 0.0377 54 H21 0.7766 5.4602 -4.8922 H 1 noname 0.0453 55 H22 0.0825 6.9568 -4.2239 H 1 noname 0.0453 56 H23 1.7400 6.9568 -4.8729 H 1 noname 0.0453 57 H24 8.9891 7.6517 -1.2135 H 1 noname 0.0237 58 H25 10.0059 6.7105 -2.3308 H 1 noname 0.0237 59 H26 8.2401 6.4861 -2.3308 H 1 noname 0.0237 60 H27 10.5025 5.2577 1.0683 H 1 noname 0.0237 61 H28 10.9176 6.7092 0.1254 H 1 noname 0.0237 62 H29 9.4775 6.7092 1.1715 H 1 noname 0.0237 @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 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 2 29 23 26 1 30 24 27 2 31 25 28 1 32 26 29 2 33 26 30 1 34 27 28 1 35 28 31 1 36 30 32 1 37 30 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 19 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 25 52 1 57 30 53 1 58 31 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1