@MOLECULE 178461 70 74 1 SMALL USER_CHARGES @ATOM 1 F1 0.6249 2.7887 -5.3315 F 1 noname -0.1591 2 C1 1.4741 2.1719 -6.1002 C.2 1 noname 0.0570 3 C2 2.7629 1.9157 -5.6470 C.2 1 noname 0.0229 4 C3 1.0926 1.7691 -7.3747 C.2 1 noname 0.0265 5 C4 3.1444 2.3185 -4.3725 C.2 1 noname 0.0762 6 C5 3.6703 1.2567 -6.4683 C.2 1 noname -0.0085 7 C6 2.0000 1.1101 -8.1960 C.2 1 noname 0.0057 8 N1 2.2493 2.3966 -3.3568 N.2 1 noname -0.2294 9 C7 4.4659 2.6606 -4.0811 C.2 1 noname 0.0483 10 C8 3.2888 0.8538 -7.7428 C.2 1 noname -0.0279 11 N2 1.6322 0.7217 -9.4246 N.3 1 noname -0.1095 12 C9 2.5565 2.7859 -2.0828 C.2 1 noname 0.1052 13 C10 5.3956 2.5817 -5.2188 C.2 1 noname 0.0393 14 C11 4.8426 3.0189 -2.7640 C.2 1 noname 0.1090 15 C12 0.7081 1.4193 -10.0992 C.2 1 noname 0.1294 16 N3 3.8675 3.0650 -1.7984 N.2 1 noname -0.2011 17 N4 1.5232 2.8919 -1.1544 N.3 1 noname -0.0526 18 O1 5.5501 1.5665 -5.9316 O.2 1 noname -0.2883 19 N5 6.1200 3.8459 -5.4121 N.3 1 noname -0.0608 20 O2 6.1586 3.2517 -2.3498 O.3 1 noname -0.2253 21 O3 0.3651 1.0570 -11.2453 O.2 1 noname -0.2325 22 O4 0.1476 2.5133 -9.5410 O.3 1 noname -0.1865 23 C13 0.2257 3.3960 -1.6248 C.3 1 noname 0.0325 24 C14 1.7372 2.4594 0.2349 C.3 1 noname 0.0325 25 C15 7.3377 3.7180 -4.6097 C.3 1 noname 0.0353 26 C16 5.7264 4.9461 -6.2012 C.3 1 noname 0.0034 27 C17 7.0573 4.1013 -3.1224 C.3 1 noname 0.0843 28 C18 -0.8316 3.2524 -10.2559 C.3 1 noname 0.0809 29 C19 -0.7151 3.8747 -0.4551 C.3 1 noname 0.0713 30 C20 0.6430 3.0448 1.2154 C.3 1 noname 0.0713 31 C21 6.2716 4.7767 -7.6207 C.3 1 noname -0.0519 32 C22 8.3842 4.2520 -2.3757 C.3 1 noname -0.0342 33 C23 6.3394 5.4501 -3.2011 C.3 1 noname -0.0342 34 C24 -1.3006 4.4342 -9.4047 C.3 1 noname 0.0673 35 O5 0.1164 4.2755 0.6590 O.3 1 noname -0.3721 36 C25 -1.5412 2.7347 0.1679 C.3 1 noname -0.0229 37 C26 -0.6355 2.1871 1.2917 C.3 1 noname -0.0229 38 O6 -2.2798 5.1733 -10.1195 O.3 1 noname -0.3938 39 H1 0.0820 1.9700 -7.7301 H 1 noname 0.0670 40 H2 4.6809 1.0557 -6.1129 H 1 noname 0.0631 41 H3 4.0003 0.3371 -8.3868 H 1 noname 0.0639 42 H4 2.0516 -0.0967 -9.8422 H 1 noname 0.1395 43 H5 0.4713 4.2739 -2.2224 H 1 noname 0.0462 44 H6 -0.2516 2.5347 -2.0922 H 1 noname 0.0462 45 H7 1.6130 1.3768 0.2131 H 1 noname 0.0462 46 H8 2.6967 2.8923 0.5178 H 1 noname 0.0462 47 H9 7.5915 2.6583 -4.6361 H 1 noname 0.0465 48 H10 8.0307 4.4547 -5.0162 H 1 noname 0.0465 49 H11 4.6386 4.8941 -6.2466 H 1 noname 0.0433 50 H12 6.2123 5.8121 -5.7517 H 1 noname 0.0433 51 H13 -0.3154 3.6497 -11.1299 H 1 noname 0.0597 52 H14 -1.6740 2.5724 -10.3827 H 1 noname 0.0597 53 H15 -1.3428 4.6825 -0.8313 H 1 noname 0.0616 54 H16 1.1161 3.1859 2.1872 H 1 noname 0.0616 55 H17 6.3603 3.7151 -7.8515 H 1 noname 0.0243 56 H18 5.5907 5.2472 -8.3300 H 1 noname 0.0243 57 H19 7.2523 5.2472 -7.6917 H 1 noname 0.0243 58 H20 8.2009 4.2312 -1.3014 H 1 noname 0.0260 59 H21 9.0489 3.4319 -2.6468 H 1 noname 0.0260 60 H22 8.8480 5.2004 -2.6468 H 1 noname 0.0260 61 H23 6.1441 5.8171 -2.1935 H 1 noname 0.0260 62 H24 6.9669 6.1653 -3.7329 H 1 noname 0.0260 63 H25 5.3957 5.3290 -3.7329 H 1 noname 0.0260 64 H26 -1.8167 4.0369 -8.5307 H 1 noname 0.0587 65 H27 -0.4582 5.1142 -9.2778 H 1 noname 0.0587 66 H28 -2.4234 3.1756 0.6320 H 1 noname 0.0294 67 H29 -1.6538 1.9535 -0.5838 H 1 noname 0.0294 68 H30 -0.3652 1.1634 1.0330 H 1 noname 0.0294 69 H31 -1.1214 2.3984 2.2443 H 1 noname 0.0294 70 H32 -2.8642 5.6144 -9.4986 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 1 14 9 14 2 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 2 19 13 19 1 20 14 20 1 21 14 16 1 22 15 21 2 23 15 22 1 24 17 23 1 25 17 24 1 26 19 25 1 27 19 26 1 28 20 27 1 29 22 28 1 30 23 29 1 31 24 30 1 32 25 27 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 29 36 1 39 30 37 1 40 30 35 1 41 34 38 1 42 36 37 1 43 4 39 1 44 6 40 1 45 10 41 1 46 11 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 34 65 1 70 36 66 1 71 36 67 1 72 37 68 1 73 37 69 1 74 38 70 1 @SUBSTRUCTURE 1 noname 1