@MOLECULE 174574 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 9.4299 2.2775 -0.0857 O.2 1 noname -0.2857 2 C1 8.9330 1.1345 -0.1814 C.2 1 noname 0.0393 3 N1 9.6631 0.1259 -0.6767 N.3 1 noname -0.0708 4 C2 7.6233 0.9097 0.2261 C.2 1 noname 0.0500 5 C3 10.6675 0.3853 -1.6317 C.3 1 noname -0.0085 6 N2 6.7089 1.9365 0.1365 N.2 1 noname -0.2096 7 C4 7.2656 -0.3722 0.7230 C.2 1 noname 0.0192 8 C5 5.3982 1.8134 0.5260 C.2 1 noname 0.0330 9 C6 5.9110 -0.5129 1.1258 C.2 1 noname -0.0036 10 C7 4.9533 0.5536 1.0576 C.2 1 noname 0.0141 11 C8 3.6124 0.3996 1.5085 C.2 1 noname 0.0319 12 N3 2.6657 1.1879 0.9111 N.2 1 noname -0.1985 13 C9 3.1975 -0.5000 2.5520 C.2 1 noname -0.0049 14 C10 1.3737 1.2048 1.2734 C.2 1 noname 0.0525 15 C11 1.8542 -0.5011 2.9610 C.2 1 noname -0.0122 16 N4 0.5562 2.0413 0.6221 N.2 1 noname -0.2298 17 C12 0.9226 0.3839 2.3370 C.2 1 noname -0.0072 18 C13 -0.7485 2.1776 0.9724 C.2 1 noname 0.0954 19 C14 -0.4451 0.5325 2.6533 C.2 1 noname 0.0572 20 N5 -1.2199 1.4239 1.9782 N.2 1 noname -0.2365 21 N6 -1.5239 3.1219 0.4045 N.3 1 noname -0.0528 22 N7 -1.1062 -0.2041 3.5351 N.3 1 noname -0.0852 23 C15 -2.2396 4.1571 1.1769 C.3 1 noname 0.0380 24 C16 -1.5495 3.1306 -1.0388 C.3 1 noname 0.0299 25 C17 -1.1611 0.1491 4.9272 C.3 1 noname 0.0365 26 C18 -1.9359 -1.2039 2.9444 C.3 1 noname 0.0284 27 C19 -2.1284 5.5455 0.4826 C.3 1 noname 0.0625 28 C20 -1.8410 4.4393 2.6476 C.3 1 noname -0.0468 29 C21 -0.8971 4.4709 -1.4748 C.3 1 noname 0.0600 30 C22 -2.5353 -0.2322 5.5830 C.3 1 noname 0.0625 31 C23 -0.9219 1.6524 5.0818 C.3 1 noname -0.0469 32 C24 -3.4189 -0.8400 3.2901 C.3 1 noname 0.0599 33 O2 -1.1478 5.6170 -0.5989 O.3 1 noname -0.3783 34 O3 -3.6577 -0.3643 4.6557 O.3 1 noname -0.3783 35 H1 9.4618 -0.8046 -0.3394 H 1 noname 0.1310 36 H2 11.6003 0.6262 -1.1217 H 1 noname 0.0396 37 H3 10.8119 -0.4966 -2.2558 H 1 noname 0.0396 38 H4 10.3668 1.2268 -2.2558 H 1 noname 0.0396 39 H5 7.9813 -1.1915 0.7905 H 1 noname 0.0647 40 H6 4.7410 2.6763 0.4181 H 1 noname 0.0846 41 H7 5.5918 -1.4839 1.5046 H 1 noname 0.0631 42 H8 3.9006 -1.1805 3.0324 H 1 noname 0.0645 43 H9 1.5386 -1.1803 3.7529 H 1 noname 0.0632 44 H10 -3.2073 3.6555 1.1736 H 1 noname 0.0493 45 H11 -0.9082 2.3102 -1.3610 H 1 noname 0.0459 46 H12 -2.6009 3.1456 -1.3259 H 1 noname 0.0459 47 H13 -0.3479 -0.4297 5.3653 H 1 noname 0.0492 48 H14 -1.7936 -1.1074 1.8681 H 1 noname 0.0459 49 H15 -1.6780 -2.1361 3.4469 H 1 noname 0.0459 50 H16 -3.0845 5.7307 -0.0070 H 1 noname 0.0582 51 H17 -1.7555 6.2437 1.2320 H 1 noname 0.0582 52 H18 -1.6986 3.4950 3.1730 H 1 noname 0.0247 53 H19 -0.9131 5.0107 2.6693 H 1 noname 0.0247 54 H20 -2.6310 5.0107 3.1349 H 1 noname 0.0247 55 H21 0.1816 4.3237 -1.4206 H 1 noname 0.0580 56 H22 -1.3622 4.7501 -2.4202 H 1 noname 0.0580 57 H23 -2.4194 -1.2315 6.0026 H 1 noname 0.0582 58 H24 -2.8204 0.5997 6.2271 H 1 noname 0.0582 59 H25 -0.8814 1.9068 6.1409 H 1 noname 0.0247 60 H26 0.0220 1.9208 4.6073 H 1 noname 0.0247 61 H27 -1.7359 2.2005 4.6073 H 1 noname 0.0247 62 H28 -3.6874 0.0099 2.6627 H 1 noname 0.0580 63 H29 -3.9912 -1.7656 3.2281 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 23 21 1 26 21 24 1 27 25 22 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 1 34 26 32 1 35 27 33 1 36 29 33 1 37 30 34 1 38 32 34 1 39 3 35 1 40 5 36 1 41 5 37 1 42 5 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 13 42 1 47 15 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 @SUBSTRUCTURE 1 noname 1