@MOLECULE 126541 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 5.3034 5.8971 -0.9173 O.2 1 noname -0.2933 2 C1 5.5298 4.7124 -1.2454 C.2 1 noname 0.0454 3 N1 4.5686 3.6084 -1.0530 N.3 1 noname -0.0666 4 C2 6.8437 4.2387 -1.8967 C.3 1 noname 0.0583 5 C3 3.6474 3.8385 0.1015 C.3 1 noname 0.0191 6 C4 4.3651 2.5730 -2.1422 C.3 1 noname 0.0191 7 C5 7.9749 5.2234 -1.7618 C.3 1 noname 0.0103 8 C6 7.6868 3.2942 -1.0460 C.3 1 noname 0.0103 9 C7 2.8725 2.5458 0.4917 C.3 1 noname 0.0179 10 C8 3.1754 1.6370 -1.8678 C.3 1 noname 0.0179 11 N2 8.7284 4.3118 -0.8931 N.3 1 noname -0.3046 12 N3 3.0690 1.4488 -0.4408 N.3 1 noname -0.0894 13 C9 9.9418 3.8745 -1.5815 C.3 1 noname -0.0133 14 C10 3.3108 0.1999 -0.0026 C.2 1 noname 0.0495 15 N4 4.6223 -0.1530 0.0341 N.2 1 noname -0.2421 16 C11 2.3070 -0.7565 0.3099 C.2 1 noname 0.0117 17 C12 5.0391 -1.3987 0.3238 C.2 1 noname 0.0591 18 N5 2.7367 -2.0169 0.6161 N.2 1 noname -0.2344 19 C13 4.0510 -2.3886 0.6269 C.2 1 noname 0.0171 20 C14 6.4000 -1.6978 0.2964 C.2 1 noname 0.0069 21 C15 4.4202 -3.7279 0.9254 C.2 1 noname -0.0091 22 C16 6.8284 -3.0374 0.5808 C.2 1 noname -0.0269 23 C17 5.8022 -4.0145 0.8932 C.2 1 noname -0.0360 24 C18 8.2494 -3.3563 0.5437 C.2 1 noname -0.0205 25 C19 8.6789 -4.6985 0.8422 C.2 1 noname 0.0109 26 C20 9.2695 -2.3738 0.2161 C.2 1 noname -0.0264 27 C21 10.0528 -4.9880 0.8038 C.2 1 noname 0.0438 28 C22 10.6562 -2.6531 0.1743 C.2 1 noname 0.0022 29 N6 10.6811 -6.1401 1.0404 N.2 1 noname -0.2007 30 C23 10.9861 -3.9982 0.4830 C.2 1 noname 0.0272 31 C24 11.9947 -5.8825 0.8716 C.2 1 noname 0.1318 32 O2 12.1997 -4.5828 0.5319 O.3 1 noname -0.3546 33 N7 12.9697 -6.7897 1.0197 N.3 1 noname -0.0643 34 H1 6.4522 3.9340 -2.8672 H 1 noname 0.0424 35 H2 4.2923 4.0899 0.9435 H 1 noname 0.0449 36 H3 2.9092 4.5577 -0.2534 H 1 noname 0.0449 37 H4 4.1109 3.1351 -3.0409 H 1 noname 0.0449 38 H5 5.2570 1.9466 -2.1253 H 1 noname 0.0449 39 H6 8.4925 5.3467 -2.7130 H 1 noname 0.0438 40 H7 7.6562 6.0997 -1.1972 H 1 noname 0.0438 41 H8 7.2081 3.1032 -0.0856 H 1 noname 0.0438 42 H9 8.0621 2.4629 -1.6428 H 1 noname 0.0438 43 H10 3.2954 2.1875 1.4302 H 1 noname 0.0448 44 H11 1.8090 2.7752 0.4255 H 1 noname 0.0448 45 H12 2.2633 2.1509 -2.1711 H 1 noname 0.0448 46 H13 3.4126 0.6573 -2.2825 H 1 noname 0.0448 47 H14 10.6986 3.6017 -0.8460 H 1 noname 0.0394 48 H15 9.7139 3.0106 -2.2059 H 1 noname 0.0394 49 H16 10.3176 4.6850 -2.2059 H 1 noname 0.0394 50 H17 1.2408 -0.5303 0.3146 H 1 noname 0.0873 51 H18 7.1100 -0.9055 0.0590 H 1 noname 0.0652 52 H19 3.6831 -4.4939 1.1662 H 1 noname 0.0646 53 H20 6.0910 -5.0407 1.1207 H 1 noname 0.0629 54 H21 7.9708 -5.4878 1.0948 H 1 noname 0.0652 55 H22 8.9723 -1.3510 -0.0156 H 1 noname 0.0630 56 H23 11.4036 -1.8994 -0.0736 H 1 noname 0.0651 57 H24 12.7414 -7.7720 1.0755 H 1 noname 0.1278 58 H25 13.9330 -6.4913 1.0755 H 1 noname 0.1278 @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 6 10 1 10 7 11 1 11 8 11 1 12 9 12 1 13 10 12 1 14 11 13 1 15 12 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 19 1 23 19 21 2 24 20 22 1 25 21 23 1 26 22 24 1 27 22 23 2 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 1 33 27 30 2 34 28 30 1 35 29 31 2 36 30 32 1 37 31 33 1 38 31 32 1 39 4 34 1 40 5 35 1 41 5 36 1 42 6 37 1 43 6 38 1 44 7 39 1 45 7 40 1 46 8 41 1 47 8 42 1 48 9 43 1 49 9 44 1 50 10 45 1 51 10 46 1 52 13 47 1 53 13 48 1 54 13 49 1 55 16 50 1 56 20 51 1 57 21 52 1 58 23 53 1 59 25 54 1 60 26 55 1 61 28 56 1 62 33 57 1 63 33 58 1 @SUBSTRUCTURE 1 noname 1