@MOLECULE 56649281 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 3.7510 -1.2742 0.0583 O.2 1 noname -0.2654 2 N1 1.8792 -1.5254 1.3145 N.3 1 noname -0.0942 3 N2 -2.0117 2.7470 7.0873 N.3 1 noname -0.1377 4 N3 -0.0447 4.8162 7.4752 N.3 1 noname -0.3037 5 N4 -0.1986 -1.8394 2.5096 N.2 1 noname -0.2001 6 N5 -2.1518 -1.8073 3.8248 N.3 1 noname 0.0256 7 N6 -2.2477 -1.0831 1.5896 N.2 1 noname -0.2271 8 N7 2.9627 -0.0173 -3.0236 N.1 1 noname -0.1775 9 C1 2.6223 -2.0967 2.4327 C.3 1 noname 0.0240 10 C2 3.2622 -1.0921 3.4019 C.3 1 noname -0.0366 11 C3 3.7377 -3.1275 2.1651 C.3 1 noname -0.0366 12 C4 4.4503 -3.2647 3.5104 C.3 1 noname -0.0517 13 C5 4.2248 -1.9373 4.2474 C.3 1 noname -0.0517 14 C6 0.4915 -1.3901 1.4284 C.2 1 noname 0.0619 15 C7 2.5114 -1.1388 0.1458 C.2 1 noname 0.1302 16 C8 -1.3839 2.7563 8.3963 C.3 1 noname 0.0159 17 C9 -2.3441 4.0380 6.4792 C.3 1 noname 0.0159 18 C10 -0.4068 3.9674 8.6482 C.3 1 noname 0.0112 19 C11 -1.0272 4.8835 6.3409 C.3 1 noname 0.0112 20 C12 -0.2529 -0.7741 0.3564 C.2 1 noname 0.0164 21 C13 1.8045 -0.5949 -0.9552 C.2 1 noname 0.0983 22 C14 0.4097 -0.3953 -0.8246 C.2 1 noname 0.0407 23 C15 -2.1208 1.5541 6.3811 C.2 1 noname -0.0521 24 C16 0.2669 6.1700 7.9310 C.3 1 noname -0.0132 25 C17 -1.6501 -0.6177 0.4668 C.2 1 noname 0.0291 26 C18 -1.5560 -1.6982 2.5925 C.2 1 noname 0.0926 27 C19 -2.8320 0.3729 6.8418 C.2 1 noname -0.0661 28 C20 -1.4311 1.5762 5.1306 C.2 1 noname -0.0661 29 C21 -2.1783 -0.7302 4.7202 C.2 1 noname -0.0601 30 C22 -2.8558 -0.7910 5.9973 C.2 1 noname -0.0562 31 C23 -1.4794 0.4547 4.3117 C.2 1 noname -0.0562 32 C24 2.4178 -0.2891 -2.0504 C.1 1 noname 0.0948 33 H1 1.9028 -2.5686 3.1018 H 1 noname 0.0477 34 H2 3.2911 -4.0833 1.8913 H 1 noname 0.0283 35 H3 4.4321 -2.7259 1.4270 H 1 noname 0.0283 36 H4 2.4919 -0.6663 4.0449 H 1 noname 0.0283 37 H5 3.8319 -0.3563 2.8343 H 1 noname 0.0283 38 H6 3.9990 -4.0775 4.0794 H 1 noname 0.0267 39 H7 5.5081 -3.5023 3.3975 H 1 noname 0.0267 40 H8 3.7761 -2.1340 5.2211 H 1 noname 0.0267 41 H9 5.1524 -1.3779 4.3685 H 1 noname 0.0267 42 H10 -3.0513 4.5686 7.1167 H 1 noname 0.0448 43 H11 -2.7864 3.9115 5.4910 H 1 noname 0.0448 44 H12 -2.1532 2.7435 9.1684 H 1 noname 0.0448 45 H13 -0.8543 1.8077 8.4853 H 1 noname 0.0448 46 H14 -1.2828 5.9244 6.1429 H 1 noname 0.0443 47 H15 -0.4725 4.5563 5.4615 H 1 noname 0.0443 48 H16 -0.8063 4.5973 9.4430 H 1 noname 0.0443 49 H17 0.5128 3.6092 9.1110 H 1 noname 0.0443 50 H18 -0.1172 0.0250 -1.5902 H 1 noname 0.0646 51 H19 0.5314 6.7899 7.0744 H 1 noname 0.0394 52 H20 -0.6035 6.5942 8.4316 H 1 noname 0.0394 53 H21 1.1051 6.1351 8.6269 H 1 noname 0.0394 54 H22 -2.1915 -0.1701 -0.2728 H 1 noname 0.0848 55 H23 -3.3046 0.3696 7.7457 H 1 noname 0.0639 56 H24 -0.9099 2.4043 4.8425 H 1 noname 0.0639 57 H25 -3.0482 -2.1629 3.7202 H 1 noname 0.1373 58 H26 -3.3391 -1.6396 6.2918 H 1 noname 0.0639 59 H27 -1.0107 0.4740 3.4059 H 1 noname 0.0639 @BOND 1 1 15 2 2 2 9 1 3 2 14 1 4 2 15 1 5 3 16 1 6 3 17 1 7 3 23 1 8 4 18 1 9 4 19 1 10 4 24 1 11 5 14 2 12 5 26 1 13 6 26 1 14 6 29 1 15 6 57 1 16 7 25 1 17 7 26 2 18 8 32 3 19 9 10 1 20 9 11 1 21 9 33 1 22 10 13 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 34 1 27 11 35 1 28 12 13 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 41 1 33 14 20 1 34 15 21 1 35 16 18 1 36 16 44 1 37 16 45 1 38 17 19 1 39 17 42 1 40 17 43 1 41 18 48 1 42 18 49 1 43 19 46 1 44 19 47 1 45 20 22 1 46 20 25 2 47 21 22 2 48 21 32 1 49 22 50 1 50 23 27 2 51 23 28 1 52 24 51 1 53 24 52 1 54 24 53 1 55 25 54 1 56 27 30 1 57 27 55 1 58 28 31 2 59 28 56 1 60 29 30 2 61 29 31 1 62 30 58 1 63 31 59 1 @SUBSTRUCTURE 1 noname 1