@MOLECULE 35582 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 11.7535 -6.8247 0.6223 O.2 1 noname -0.2749 2 C1 10.6273 -6.3108 0.7959 C.2 1 noname 0.0375 3 N1 10.5173 -5.1379 1.4345 N.3 1 noname -0.1344 4 N2 9.5301 -6.9329 0.3435 N.3 1 noname -0.0607 5 C2 9.3100 -4.5871 1.6207 C.2 1 noname -0.0033 6 C3 9.6054 -7.7509 -0.8025 C.3 1 noname -0.0076 7 C4 8.1796 -5.4548 1.7513 C.2 1 noname -0.0222 8 C5 9.2154 -3.1623 1.6789 C.2 1 noname -0.0222 9 C6 6.8941 -4.8649 1.9454 C.2 1 noname -0.0118 10 C7 7.9227 -2.5890 1.8733 C.2 1 noname -0.0118 11 C8 6.7618 -3.4319 2.0017 C.2 1 noname -0.0184 12 C9 5.4713 -2.8496 2.1913 C.2 1 noname 0.0746 13 N3 5.3664 -1.4980 2.1976 N.2 1 noname -0.2583 14 N4 4.3313 -3.5701 2.3955 N.2 1 noname -0.2427 15 C10 4.2207 -0.8038 2.4305 C.2 1 noname 0.0576 16 C11 3.1495 -2.9282 2.6172 C.2 1 noname 0.1132 17 N5 4.3330 0.5201 2.5191 N.3 1 noname -0.0868 18 C12 3.0574 -1.5510 2.6541 C.2 1 noname -0.0167 19 N6 1.9190 -3.3768 2.8601 N.3 1 noname 0.0477 20 C13 4.1030 1.3243 1.3369 C.3 1 noname 0.0281 21 C14 4.9158 1.0045 3.7486 C.3 1 noname 0.0281 22 C15 1.7493 -1.1885 2.9618 C.2 1 noname 0.0335 23 N7 1.1311 -2.3670 3.0848 N.2 1 noname -0.2883 24 C16 1.5690 -4.7493 2.7969 C.3 1 noname 0.0498 25 C17 5.1090 2.5122 1.2721 C.3 1 noname 0.0599 26 C18 6.2998 1.5820 3.3413 C.3 1 noname 0.0599 27 C19 1.9732 -5.4990 4.1029 C.3 1 noname -0.0190 28 C20 0.1237 -4.8744 2.2492 C.3 1 noname -0.0190 29 O2 6.3184 2.3306 2.0797 O.3 1 noname -0.3786 30 C21 0.8933 -6.5254 4.5598 C.3 1 noname 0.0076 31 C22 -0.8645 -5.0222 3.4295 C.3 1 noname 0.0076 32 N8 -0.5264 -6.0906 4.4102 N.3 1 noname -0.0711 33 C23 -1.4884 -6.6566 5.1517 C.2 1 noname 0.0404 34 O3 -2.6758 -6.2882 5.0219 O.2 1 noname -0.2964 35 C24 -1.1496 -7.7036 6.1112 C.3 1 noname 0.0097 36 H1 11.3443 -4.6690 1.7755 H 1 noname 0.1384 37 H2 8.6696 -6.7891 0.8524 H 1 noname 0.1320 38 H3 9.5857 -8.7987 -0.5029 H 1 noname 0.0397 39 H4 8.7563 -7.5432 -1.4536 H 1 noname 0.0397 40 H5 10.5324 -7.5432 -1.3369 H 1 noname 0.0397 41 H6 8.2948 -6.5376 1.7041 H 1 noname 0.0639 42 H7 10.1001 -2.5335 1.5783 H 1 noname 0.0639 43 H8 6.0183 -5.5053 2.0501 H 1 noname 0.0630 44 H9 7.8219 -1.5049 1.9240 H 1 noname 0.0630 45 H10 4.3141 0.6632 0.4964 H 1 noname 0.0459 46 H11 3.1039 1.7410 1.4650 H 1 noname 0.0459 47 H12 4.2812 1.8214 4.0921 H 1 noname 0.0459 48 H13 5.0719 0.1319 4.3829 H 1 noname 0.0459 49 H14 1.3065 -0.1996 3.0803 H 1 noname 0.0865 50 H15 2.2057 -5.2078 2.0402 H 1 noname 0.0528 51 H16 5.4719 2.5633 0.2455 H 1 noname 0.0580 52 H17 4.6106 3.3731 1.7174 H 1 noname 0.0580 53 H18 6.5653 2.3201 4.0981 H 1 noname 0.0580 54 H19 6.9531 0.7286 3.1594 H 1 noname 0.0580 55 H20 2.8598 -6.0827 3.8553 H 1 noname 0.0299 56 H21 2.0205 -4.7412 4.8850 H 1 noname 0.0299 57 H22 -0.1111 -3.9291 1.7599 H 1 noname 0.0299 58 H23 0.0798 -5.8058 1.6847 H 1 noname 0.0299 59 H24 0.9874 -7.3833 3.8941 H 1 noname 0.0436 60 H25 1.0281 -6.6516 5.6340 H 1 noname 0.0436 61 H26 -0.8031 -4.0938 3.9974 H 1 noname 0.0436 62 H27 -1.8145 -5.3337 2.9953 H 1 noname 0.0436 63 H28 -1.2732 -7.3215 7.1246 H 1 noname 0.0324 64 H29 -1.8081 -8.5594 5.9628 H 1 noname 0.0324 65 H30 -0.1146 -8.0114 5.9628 H 1 noname 0.0324 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 31 1 35 30 32 1 36 31 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 3 36 1 41 4 37 1 42 6 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 20 45 1 50 20 46 1 51 21 47 1 52 21 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 35 63 1 68 35 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1