@MOLECULE 172279 68 71 1 SMALL USER_CHARGES @ATOM 1 F1 3.6502 2.0148 -0.0961 F 1 noname -0.1570 2 C1 2.5629 1.4092 0.2828 C.2 1 noname 0.0637 3 C2 1.4857 2.1200 0.9041 C.2 1 noname 0.0393 4 C3 2.3870 0.0082 0.0997 C.2 1 noname 0.0195 5 C4 1.4586 3.5901 1.0351 C.2 1 noname 0.0311 6 C5 0.3167 1.4914 1.4176 C.2 1 noname -0.0003 7 C6 1.1688 -0.6791 0.5304 C.2 1 noname -0.0104 8 O1 0.9191 4.1307 2.0247 O.2 1 noname -0.2914 9 N1 2.0759 4.4051 -0.0163 N.3 1 noname -0.0632 10 C7 0.1725 0.0941 1.2200 C.2 1 noname -0.0350 11 C8 0.9192 -2.1097 0.2613 C.2 1 noname -0.0052 12 C9 2.3007 5.8140 0.3544 C.3 1 noname 0.0215 13 C10 1.9186 4.1698 -1.4792 C.3 1 noname 0.0190 14 C11 0.0352 -2.9913 1.0150 C.2 1 noname 0.0144 15 C12 1.6254 -2.6556 -0.8626 C.2 1 noname -0.0206 16 C13 3.7728 6.0355 -0.0640 C.3 1 noname 0.0204 17 C14 3.3619 4.3529 -2.0322 C.3 1 noname 0.0121 18 C15 -0.7462 -2.6959 2.0395 C.1 1 noname -0.0194 19 C16 -0.0459 -4.3609 0.6679 C.2 1 noname 0.0216 20 C17 1.5096 -4.0283 -1.1808 C.2 1 noname -0.0093 21 N2 4.0815 5.5418 -1.4554 N.3 1 noname -0.2956 22 C18 4.0752 7.5337 0.0053 C.3 1 noname -0.0483 23 C19 -1.4809 -2.4727 2.9708 C.1 1 noname -0.0287 24 N3 0.6930 -4.8016 -0.3945 N.2 1 noname -0.2584 25 C20 -0.8950 -5.2775 1.4233 C.3 1 noname 0.0440 26 C21 5.5244 5.3538 -1.5968 C.3 1 noname 0.0043 27 C22 -2.2846 -2.2058 4.0015 C.2 1 noname -0.0258 28 C23 -0.0350 -6.3910 2.0245 C.3 1 noname -0.0597 29 C24 6.0077 4.3257 -0.5719 C.3 1 noname -0.0498 30 C25 5.8376 4.8530 -3.0082 C.3 1 noname -0.0498 31 C26 -2.5199 -0.8492 4.3875 C.2 1 noname 0.0129 32 C27 -2.9235 -3.2512 4.7472 C.2 1 noname -0.0244 33 N4 -3.3581 -0.6283 5.4664 N.2 1 noname -0.2633 34 C28 -3.7844 -3.0004 5.8569 C.2 1 noname -0.0315 35 C29 -3.9755 -1.6289 6.1870 C.2 1 noname 0.0172 36 N5 -4.7695 -1.3044 7.2164 N.3 1 noname -0.1209 37 H1 3.1960 -0.5456 -0.3767 H 1 noname 0.0660 38 H2 -0.4457 2.0632 1.9466 H 1 noname 0.0631 39 H3 -0.7219 -0.3953 1.6057 H 1 noname 0.0629 40 H4 1.6571 6.4269 -0.2766 H 1 noname 0.0452 41 H5 2.2266 5.8843 1.4396 H 1 noname 0.0452 42 H6 1.6232 3.1290 -1.6117 H 1 noname 0.0449 43 H7 1.2900 4.9690 -1.8719 H 1 noname 0.0449 44 H8 2.2576 -2.0197 -1.4824 H 1 noname 0.0645 45 H9 4.4097 5.4561 0.6044 H 1 noname 0.0477 46 H10 3.9328 3.4848 -1.7027 H 1 noname 0.0444 47 H11 3.2615 4.5673 -3.0962 H 1 noname 0.0444 48 H12 2.0404 -4.4825 -2.0174 H 1 noname 0.0839 49 H13 4.1378 7.8438 1.0484 H 1 noname 0.0247 50 H14 5.0240 7.7363 -0.4915 H 1 noname 0.0247 51 H15 3.2792 8.0884 -0.4915 H 1 noname 0.0247 52 H16 -1.3043 -4.6954 2.2490 H 1 noname 0.0329 53 H17 -1.5642 -5.7354 0.6948 H 1 noname 0.0329 54 H18 5.9915 6.3226 -1.4197 H 1 noname 0.0461 55 H19 -0.0776 -6.3358 3.1123 H 1 noname 0.0234 56 H20 -0.4117 -7.3592 1.6948 H 1 noname 0.0234 57 H21 0.9970 -6.2712 1.6948 H 1 noname 0.0234 58 H22 5.8296 4.7046 0.4345 H 1 noname 0.0246 59 H23 5.4634 3.3915 -0.7100 H 1 noname 0.0246 60 H24 7.0743 4.1487 -0.7100 H 1 noname 0.0246 61 H25 5.8391 3.7630 -3.0149 H 1 noname 0.0246 62 H26 5.0796 5.2196 -3.7003 H 1 noname 0.0246 63 H27 6.8173 5.2196 -3.3147 H 1 noname 0.0246 64 H28 -2.0701 -0.0016 3.8705 H 1 noname 0.0853 65 H29 -2.7463 -4.2867 4.4565 H 1 noname 0.0637 66 H30 -4.2645 -3.8038 6.4156 H 1 noname 0.0656 67 H31 -4.3762 -1.1821 8.1386 H 1 noname 0.1257 68 H32 -5.7614 -1.1821 7.0701 H 1 noname 0.1257 @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 16 12 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 17 21 1 24 18 23 3 25 19 24 2 26 19 25 1 27 20 24 1 28 21 26 1 29 23 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 15 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 20 48 1 52 22 49 1 53 22 50 1 54 22 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 30 62 1 66 30 63 1 67 31 64 1 68 32 65 1 69 34 66 1 70 36 67 1 71 36 68 1 @SUBSTRUCTURE 1 noname 1