@MOLECULE 178417 73 77 1 SMALL USER_CHARGES @ATOM 1 F1 8.9005 -6.9202 -3.6147 F 1 noname -0.1588 2 C1 9.0198 -6.4749 -2.3982 C.2 1 noname 0.0444 3 C2 8.1144 -5.5410 -1.9080 C.2 1 noname 0.0280 4 C3 10.0526 -6.9330 -1.5885 C.2 1 noname -0.0024 5 N1 7.1187 -5.0993 -2.6885 N.3 1 noname -0.1127 6 C4 8.2419 -5.0652 -0.6082 C.2 1 noname -0.0210 7 C5 10.1800 -6.4572 -0.2887 C.2 1 noname -0.0471 8 C6 6.2460 -4.1990 -2.2160 C.2 1 noname 0.1217 9 C7 9.2747 -5.5233 0.2014 C.2 1 noname -0.0576 10 O1 6.3606 -3.7711 -1.0471 O.2 1 noname -0.2542 11 N2 5.2503 -3.7574 -2.9965 N.3 1 noname -0.1241 12 C8 4.3775 -2.8571 -2.5240 C.2 1 noname -0.0064 13 C9 4.8213 -1.9228 -1.5357 C.2 1 noname -0.0248 14 C10 3.0397 -2.8679 -3.0271 C.2 1 noname -0.0248 15 C11 3.8652 -0.9933 -1.0123 C.2 1 noname -0.0200 16 C12 2.1112 -1.9300 -2.4950 C.2 1 noname -0.0200 17 C13 2.4863 -1.0210 -1.4593 C.2 1 noname -0.0274 18 C14 1.4756 -0.1813 -0.8618 C.2 1 noname 0.0738 19 N3 1.9246 1.0015 -0.4307 N.2 1 noname -0.2354 20 C15 0.0869 -0.4198 -0.6330 C.2 1 noname 0.0422 21 C16 1.1995 1.9786 0.1480 C.2 1 noname 0.1041 22 C17 -0.5629 -1.6925 -0.9999 C.2 1 noname 0.0383 23 C18 -0.6857 0.5697 0.0478 C.2 1 noname 0.1076 24 N4 -0.1140 1.7578 0.3866 N.2 1 noname -0.2067 25 N5 1.8594 3.1081 0.4469 N.3 1 noname -0.0512 26 O2 -0.8291 -2.0527 -2.1669 O.2 1 noname -0.2883 27 N6 -0.8514 -2.4756 0.2142 N.3 1 noname -0.0608 28 O3 -2.0048 0.3801 0.4344 O.3 1 noname -0.2253 29 C19 1.8511 3.6026 1.7962 C.3 1 noname 0.0380 30 C20 2.7185 3.6746 -0.5625 C.3 1 noname 0.0299 31 C21 -2.1165 -2.0676 0.8636 C.3 1 noname 0.0353 32 C22 -0.0148 -3.5000 0.7029 C.3 1 noname 0.0034 33 C23 -2.1192 -0.6362 1.4623 C.3 1 noname 0.0843 34 C24 3.2301 4.2722 2.1921 C.3 1 noname 0.0625 35 C25 1.5475 2.4528 2.7589 C.3 1 noname -0.0468 36 C26 4.1854 3.5442 -0.0229 C.3 1 noname 0.0600 37 C27 1.0069 -2.9045 1.6736 C.3 1 noname -0.0519 38 C28 -3.4095 -0.4172 2.2547 C.3 1 noname -0.0342 39 C29 -0.8745 -0.5199 2.3445 C.3 1 noname -0.0342 40 O4 4.3871 3.8866 1.3886 O.3 1 noname -0.3783 41 H1 10.7625 -7.6653 -1.9729 H 1 noname 0.0653 42 H2 7.0261 -5.4450 -3.6330 H 1 noname 0.1386 43 H3 7.5319 -4.3328 -0.2238 H 1 noname 0.0640 44 H4 10.9899 -6.8165 0.3462 H 1 noname 0.0623 45 H5 9.3746 -5.1502 1.2207 H 1 noname 0.0623 46 H6 5.1577 -4.1031 -3.9410 H 1 noname 0.1385 47 H7 5.8557 -1.9192 -1.1923 H 1 noname 0.0639 48 H8 2.7347 -3.5750 -3.7986 H 1 noname 0.0639 49 H9 4.1882 -0.2623 -0.2711 H 1 noname 0.0630 50 H10 1.0946 -1.9073 -2.8878 H 1 noname 0.0630 51 H11 1.0407 4.3314 1.7893 H 1 noname 0.0493 52 H12 2.6106 3.0385 -1.4410 H 1 noname 0.0459 53 H13 2.4590 4.7317 -0.6198 H 1 noname 0.0459 54 H14 -2.8511 -2.0673 0.0583 H 1 noname 0.0465 55 H15 -2.2283 -2.7540 1.7029 H 1 noname 0.0465 56 H16 -0.6708 -4.1645 1.2654 H 1 noname 0.0433 57 H17 0.5224 -3.8741 -0.1686 H 1 noname 0.0433 58 H18 3.1299 5.3410 2.0033 H 1 noname 0.0582 59 H19 3.4805 3.9165 3.1916 H 1 noname 0.0582 60 H20 1.6405 2.8049 3.7863 H 1 noname 0.0247 61 H21 0.5323 2.0944 2.5882 H 1 noname 0.0247 62 H22 2.2533 1.6399 2.5882 H 1 noname 0.0247 63 H23 4.4457 2.4872 -0.0769 H 1 noname 0.0580 64 H24 4.7828 4.2808 -0.5601 H 1 noname 0.0580 65 H25 0.6862 -3.0914 2.6985 H 1 noname 0.0243 66 H26 1.9793 -3.3678 1.5070 H 1 noname 0.0243 67 H27 1.0830 -1.8300 1.5070 H 1 noname 0.0243 68 H28 -3.1912 -0.4542 3.3220 H 1 noname 0.0260 69 H29 -3.8294 0.5568 2.0033 H 1 noname 0.0260 70 H30 -4.1272 -1.1981 2.0033 H 1 noname 0.0260 71 H31 -1.1689 -0.5474 3.3936 H 1 noname 0.0260 72 H32 -0.2011 -1.3508 2.1342 H 1 noname 0.0260 73 H33 -0.3668 0.4215 2.1342 H 1 noname 0.0260 @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 1 8 6 9 2 9 7 9 1 10 8 10 2 11 8 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 16 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 2 25 21 24 2 26 21 25 1 27 22 26 2 28 22 27 1 29 23 28 1 30 23 24 1 31 29 25 1 32 25 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 33 1 40 32 37 1 41 33 38 1 42 33 39 1 43 34 40 1 44 36 40 1 45 4 41 1 46 5 42 1 47 6 43 1 48 7 44 1 49 9 45 1 50 11 46 1 51 13 47 1 52 14 48 1 53 15 49 1 54 16 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 31 54 1 59 31 55 1 60 32 56 1 61 32 57 1 62 34 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 37 67 1 72 38 68 1 73 38 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 @SUBSTRUCTURE 1 noname 1