@MOLECULE 174575 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 9.4299 2.2775 -0.0857 O.2 1 noname -0.2846 2 C1 8.9330 1.1345 -0.1814 C.2 1 noname 0.0422 3 N1 9.6631 0.1259 -0.6767 N.3 1 noname -0.0630 4 C2 7.6233 0.9097 0.2261 C.2 1 noname 0.0502 5 C3 10.6675 0.3853 -1.6317 C.3 1 noname -0.0057 6 C4 9.4269 -1.1947 -0.2429 C.3 1 noname -0.0057 7 N2 6.7089 1.9365 0.1365 N.2 1 noname -0.2092 8 C5 7.2656 -0.3722 0.7230 C.2 1 noname 0.0196 9 C6 5.3982 1.8134 0.5260 C.2 1 noname 0.0331 10 C7 5.9110 -0.5129 1.1258 C.2 1 noname -0.0035 11 C8 4.9533 0.5536 1.0576 C.2 1 noname 0.0144 12 C9 3.6124 0.3996 1.5085 C.2 1 noname 0.0319 13 N3 2.6657 1.1879 0.9111 N.2 1 noname -0.1984 14 C10 3.1975 -0.5000 2.5520 C.2 1 noname -0.0049 15 C11 1.3737 1.2048 1.2734 C.2 1 noname 0.0525 16 C12 1.8542 -0.5011 2.9610 C.2 1 noname -0.0122 17 N4 0.5562 2.0413 0.6221 N.2 1 noname -0.2298 18 C13 0.9226 0.3839 2.3370 C.2 1 noname -0.0072 19 C14 -0.7485 2.1776 0.9724 C.2 1 noname 0.0954 20 C15 -0.4451 0.5325 2.6533 C.2 1 noname 0.0572 21 N5 -1.2199 1.4239 1.9782 N.2 1 noname -0.2365 22 N6 -1.5239 3.1219 0.4045 N.3 1 noname -0.0528 23 N7 -1.1062 -0.2041 3.5351 N.3 1 noname -0.0852 24 C16 -2.2396 4.1571 1.1769 C.3 1 noname 0.0380 25 C17 -1.5495 3.1306 -1.0388 C.3 1 noname 0.0299 26 C18 -1.1611 0.1491 4.9272 C.3 1 noname 0.0365 27 C19 -1.9359 -1.2039 2.9444 C.3 1 noname 0.0284 28 C20 -2.1284 5.5455 0.4826 C.3 1 noname 0.0625 29 C21 -1.8410 4.4393 2.6476 C.3 1 noname -0.0468 30 C22 -0.8971 4.4709 -1.4748 C.3 1 noname 0.0600 31 C23 -2.5353 -0.2322 5.5830 C.3 1 noname 0.0625 32 C24 -0.9219 1.6524 5.0818 C.3 1 noname -0.0469 33 C25 -3.4189 -0.8400 3.2901 C.3 1 noname 0.0599 34 O2 -1.1478 5.6170 -0.5989 O.3 1 noname -0.3783 35 O3 -3.6577 -0.3643 4.6557 O.3 1 noname -0.3783 36 H1 11.6003 0.6262 -1.1217 H 1 noname 0.0399 37 H2 10.8119 -0.4966 -2.2558 H 1 noname 0.0399 38 H3 10.3668 1.2268 -2.2558 H 1 noname 0.0399 39 H4 9.4217 -1.2238 0.8467 H 1 noname 0.0399 40 H5 8.4621 -1.5340 -0.6201 H 1 noname 0.0399 41 H6 10.2143 -1.8474 -0.6201 H 1 noname 0.0399 42 H7 7.9813 -1.1915 0.7905 H 1 noname 0.0647 43 H8 4.7410 2.6763 0.4181 H 1 noname 0.0846 44 H9 5.5918 -1.4839 1.5046 H 1 noname 0.0631 45 H10 3.9006 -1.1805 3.0324 H 1 noname 0.0645 46 H11 1.5386 -1.1803 3.7529 H 1 noname 0.0632 47 H12 -3.2073 3.6555 1.1736 H 1 noname 0.0493 48 H13 -0.9082 2.3102 -1.3610 H 1 noname 0.0459 49 H14 -2.6009 3.1456 -1.3259 H 1 noname 0.0459 50 H15 -0.3479 -0.4297 5.3653 H 1 noname 0.0492 51 H16 -1.7936 -1.1074 1.8681 H 1 noname 0.0459 52 H17 -1.6780 -2.1361 3.4469 H 1 noname 0.0459 53 H18 -3.0845 5.7307 -0.0070 H 1 noname 0.0582 54 H19 -1.7555 6.2437 1.2320 H 1 noname 0.0582 55 H20 -1.6986 3.4950 3.1730 H 1 noname 0.0247 56 H21 -0.9131 5.0107 2.6693 H 1 noname 0.0247 57 H22 -2.6310 5.0107 3.1349 H 1 noname 0.0247 58 H23 0.1816 4.3237 -1.4206 H 1 noname 0.0580 59 H24 -1.3622 4.7501 -2.4202 H 1 noname 0.0580 60 H25 -2.4194 -1.2315 6.0026 H 1 noname 0.0582 61 H26 -2.8204 0.5997 6.2271 H 1 noname 0.0582 62 H27 -0.8814 1.9068 6.1409 H 1 noname 0.0247 63 H28 0.0220 1.9208 4.6073 H 1 noname 0.0247 64 H29 -1.7359 2.2005 4.6073 H 1 noname 0.0247 65 H30 -3.6874 0.0099 2.6627 H 1 noname 0.0580 66 H31 -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 3 6 1 6 4 7 2 7 4 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 2 18 15 18 1 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 24 22 1 27 22 25 1 28 26 23 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 30 34 1 38 31 35 1 39 33 35 1 40 5 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 6 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 14 45 1 50 16 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 @SUBSTRUCTURE 1 noname 1