@MOLECULE 116171 81 85 1 SMALL USER_CHARGES @ATOM 1 F1 5.7414 1.1877 1.8872 F 1 noname -0.1568 2 C1 4.7000 0.7006 2.4960 C.2 1 noname 0.0676 3 C2 3.5060 0.3815 1.7786 C.2 1 noname 0.0465 4 C3 4.7100 0.4654 3.9099 C.2 1 noname 0.0321 5 C4 3.4472 0.5488 0.2892 C.2 1 noname 0.0330 6 C5 2.3673 -0.1298 2.4600 C.2 1 noname 0.0037 7 C6 3.5588 -0.0767 4.6062 C.2 1 noname -0.0001 8 O1 4.4828 0.9856 -0.2577 O.2 1 noname -0.2911 9 N1 2.2825 0.2514 -0.6293 N.3 1 noname -0.0615 10 C7 2.3801 -0.3563 3.8459 C.2 1 noname -0.0216 11 C8 3.4593 -0.3845 6.0381 C.2 1 noname 0.0476 12 C9 1.1378 -0.6834 -0.3107 C.3 1 noname 0.0355 13 C10 2.0192 1.3789 -1.5684 C.3 1 noname 0.0298 14 N2 2.2789 -0.8874 6.5652 N.2 1 noname -0.2222 15 C11 4.5435 -0.1930 6.9553 C.2 1 noname 0.0406 16 C12 -0.1835 0.0982 0.0288 C.3 1 noname 0.0840 17 C13 0.5999 1.9931 -1.4484 C.3 1 noname 0.0607 18 C14 2.0737 -1.2069 7.8746 C.2 1 noname 0.0454 19 C15 5.7113 0.2701 6.6005 C.1 1 noname -0.0101 20 C16 4.3309 -0.5248 8.3174 C.2 1 noname 0.0370 21 O2 -0.0009 1.5381 -0.2110 O.3 1 noname -0.3720 22 C17 -0.5463 -0.0621 1.5449 C.3 1 noname -0.0091 23 C18 -1.3976 -0.4950 -0.7662 C.3 1 noname -0.0091 24 N3 3.1221 -1.0119 8.7205 N.2 1 noname -0.2309 25 C19 6.7423 0.6960 6.1984 C.1 1 noname -0.0269 26 C20 5.4060 -0.3451 9.2888 C.3 1 noname 0.0467 27 C21 -1.7904 0.8015 1.9038 C.3 1 noname 0.0108 28 C22 -2.7020 0.3101 -0.4436 C.3 1 noname 0.0108 29 C23 7.8539 1.1615 5.7763 C.2 1 noname -0.0258 30 C24 5.7452 -1.6926 9.9291 C.3 1 noname -0.0597 31 N4 -2.9439 0.4256 1.0313 N.3 1 noname -0.0279 32 C25 7.8738 2.2265 4.8269 C.2 1 noname 0.0129 33 C26 9.0756 0.6062 6.2821 C.2 1 noname -0.0243 34 C27 -4.1577 0.1987 1.5516 C.2 1 noname 0.0526 35 N5 9.1095 2.6897 4.4234 N.2 1 noname -0.2633 36 C28 10.3425 1.1093 5.8441 C.2 1 noname -0.0315 37 O3 -5.1094 -0.1146 0.8043 O.2 1 noname -0.2515 38 O4 -4.3527 0.3085 2.8830 O.3 1 noname -0.1960 39 C29 10.3123 2.1736 4.8942 C.2 1 noname 0.0173 40 C30 -5.6390 0.0680 3.4343 C.3 1 noname 0.0710 41 N6 11.4664 2.6865 4.4465 N.3 1 noname -0.1209 42 C31 -5.5872 0.2582 4.9516 C.3 1 noname -0.0357 43 C32 -6.0714 -1.3643 3.1143 C.3 1 noname -0.0357 44 C33 -6.6443 1.0511 2.8312 C.3 1 noname -0.0357 45 H1 5.6147 0.7044 4.4690 H 1 noname 0.0660 46 H2 1.4575 -0.3548 1.9034 H 1 noname 0.0631 47 H3 1.4830 -0.7457 4.3272 H 1 noname 0.0629 48 H4 0.9509 -1.2394 -1.2294 H 1 noname 0.0465 49 H5 1.4361 -1.2116 0.5949 H 1 noname 0.0465 50 H6 2.7201 2.1599 -1.2736 H 1 noname 0.0459 51 H7 2.0820 0.9372 -2.5629 H 1 noname 0.0459 52 H8 0.7062 3.0730 -1.3464 H 1 noname 0.0580 53 H9 -0.0163 1.5791 -2.2465 H 1 noname 0.0580 54 H10 1.1197 -1.5986 8.2274 H 1 noname 0.1061 55 H11 -0.8413 -1.1017 1.6876 H 1 noname 0.0310 56 H12 0.2887 0.3501 2.1115 H 1 noname 0.0310 57 H13 -1.1863 -0.3348 -1.8235 H 1 noname 0.0310 58 H14 -1.5540 -1.5055 -0.3887 H 1 noname 0.0310 59 H15 6.2764 -0.0241 8.7165 H 1 noname 0.0329 60 H16 4.9999 0.2976 10.0698 H 1 noname 0.0329 61 H17 -2.0859 0.5398 2.9198 H 1 noname 0.0437 62 H18 -1.5514 1.8354 1.6549 H 1 noname 0.0437 63 H19 -2.5411 1.3306 -0.7913 H 1 noname 0.0437 64 H20 -3.5393 -0.2714 -0.8295 H 1 noname 0.0437 65 H21 5.7208 -1.5955 11.0145 H 1 noname 0.0234 66 H22 5.0153 -2.4384 9.6145 H 1 noname 0.0234 67 H23 6.7414 -2.0039 9.6145 H 1 noname 0.0234 68 H24 6.9676 2.6750 4.4199 H 1 noname 0.0853 69 H25 9.0409 -0.2069 7.0072 H 1 noname 0.0637 70 H26 11.2831 0.7024 6.2153 H 1 noname 0.0656 71 H27 12.2566 2.0804 4.2778 H 1 noname 0.1257 72 H28 11.5462 3.6791 4.2778 H 1 noname 0.1257 73 H29 -5.5705 -0.7164 5.4395 H 1 noname 0.0259 74 H30 -4.6876 0.8132 5.2177 H 1 noname 0.0259 75 H31 -6.4665 0.8132 5.2785 H 1 noname 0.0259 76 H32 -6.2362 -1.9102 4.0433 H 1 noname 0.0259 77 H33 -6.9951 -1.3443 2.5359 H 1 noname 0.0259 78 H34 -5.2911 -1.8587 2.5359 H 1 noname 0.0259 79 H35 -7.1727 1.5678 3.6324 H 1 noname 0.0259 80 H36 -6.1160 1.7793 2.2157 H 1 noname 0.0259 81 H37 -7.3605 0.5066 2.2157 H 1 noname 0.0259 @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 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 16 23 1 24 17 21 1 25 18 24 2 26 19 25 3 27 20 26 1 28 20 24 1 29 22 27 1 30 23 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 31 1 35 29 32 2 36 29 33 1 37 31 34 1 38 32 35 1 39 33 36 2 40 34 37 2 41 34 38 1 42 35 39 2 43 36 39 1 44 38 40 1 45 39 41 1 46 40 42 1 47 40 43 1 48 40 44 1 49 4 45 1 50 6 46 1 51 10 47 1 52 12 48 1 53 12 49 1 54 13 50 1 55 13 51 1 56 17 52 1 57 17 53 1 58 18 54 1 59 22 55 1 60 22 56 1 61 23 57 1 62 23 58 1 63 26 59 1 64 26 60 1 65 27 61 1 66 27 62 1 67 28 63 1 68 28 64 1 69 30 65 1 70 30 66 1 71 30 67 1 72 32 68 1 73 33 69 1 74 36 70 1 75 41 71 1 76 41 72 1 77 42 73 1 78 42 74 1 79 42 75 1 80 43 76 1 81 43 77 1 82 43 78 1 83 44 79 1 84 44 80 1 85 44 81 1 @SUBSTRUCTURE 1 noname 1