@MOLECULE 178403 77 81 1 SMALL USER_CHARGES @ATOM 1 F1 8.9025 -6.9188 -3.6091 F 1 noname -0.1565 2 C1 9.0212 -6.4730 -2.3927 C.2 1 noname 0.0612 3 C2 8.1155 -5.5391 -1.9033 C.2 1 noname 0.0251 4 C3 10.0539 -6.9305 -1.5825 C.2 1 noname 0.0488 5 N1 7.1199 -5.0981 -2.6843 N.3 1 noname -0.1137 6 C4 8.2423 -5.0627 -0.6036 C.2 1 noname -0.0042 7 C5 10.1808 -6.4541 -0.2829 C.2 1 noname 0.0368 8 C6 6.2468 -4.1978 -2.2125 C.2 1 noname 0.1217 9 C7 9.2750 -5.5202 0.2066 C.2 1 noname -0.0048 10 F2 11.1473 -6.8823 0.4755 F 1 noname -0.1640 11 O1 6.3609 -3.7694 -1.0437 O.2 1 noname -0.2542 12 N2 5.2512 -3.7567 -2.9935 N.3 1 noname -0.1241 13 C8 4.3781 -2.8565 -2.5217 C.2 1 noname -0.0064 14 C9 4.8212 -1.9216 -1.5337 C.2 1 noname -0.0248 15 C10 3.0404 -2.8679 -3.0253 C.2 1 noname -0.0248 16 C11 3.8647 -0.9922 -1.0110 C.2 1 noname -0.0200 17 C12 2.1114 -1.9300 -2.4940 C.2 1 noname -0.0200 18 C13 2.4860 -1.0204 -1.4585 C.2 1 noname -0.0274 19 C14 1.4749 -0.1807 -0.8617 C.2 1 noname 0.0739 20 N3 1.9234 1.0023 -0.4310 N.2 1 noname -0.2354 21 C15 0.0861 -0.4195 -0.6333 C.2 1 noname 0.0422 22 C16 1.1978 1.9795 0.1471 C.2 1 noname 0.1042 23 C17 -0.5632 -1.6926 -0.9999 C.2 1 noname 0.0389 24 C18 -0.6869 0.5701 0.0468 C.2 1 noname 0.1076 25 N4 -0.1157 1.7585 0.3853 N.2 1 noname -0.2067 26 N5 1.8573 3.1093 0.4457 N.3 1 noname -0.0512 27 O2 -0.8289 -2.0534 -2.1668 O.2 1 noname -0.2882 28 N6 -0.8519 -2.4752 0.2145 N.3 1 noname -0.0590 29 O3 -2.0061 0.3803 0.4330 O.3 1 noname -0.2253 30 C19 1.8484 3.6044 1.7948 C.3 1 noname 0.0380 31 C20 2.7166 3.6756 -0.5636 C.3 1 noname 0.0299 32 C21 -2.1174 -2.0673 0.8633 C.3 1 noname 0.0355 33 C22 -0.0152 -3.4992 0.7039 C.3 1 noname 0.0297 34 C23 -2.1206 -0.6356 1.4614 C.3 1 noname 0.0843 35 C24 3.2271 4.2745 2.1909 C.3 1 noname 0.0625 36 C25 1.5448 2.4549 2.7579 C.3 1 noname -0.0468 37 C26 4.1833 3.5459 -0.0235 C.3 1 noname 0.0600 38 C27 1.0060 -2.9030 1.6747 C.3 1 noname 0.0595 39 C28 -3.4113 -0.4166 2.2532 C.3 1 noname -0.0342 40 C29 -0.8763 -0.5186 2.3439 C.3 1 noname -0.0342 41 O4 4.3845 3.8889 1.3879 O.3 1 noname -0.3783 42 O5 1.8486 -3.9342 2.1676 O.3 1 noname -0.3832 43 C30 2.7964 -3.3808 3.0687 C.3 1 noname 0.0356 44 H1 10.7642 -7.6628 -1.9663 H 1 noname 0.0684 45 H2 7.0278 -5.4442 -3.6287 H 1 noname 0.1386 46 H3 7.5321 -4.3304 -0.2198 H 1 noname 0.0641 47 H4 9.3745 -5.1467 1.2257 H 1 noname 0.0653 48 H5 5.1591 -4.1029 -3.9379 H 1 noname 0.1385 49 H6 5.8556 -1.9177 -1.1899 H 1 noname 0.0639 50 H7 2.7359 -3.5754 -3.7966 H 1 noname 0.0639 51 H8 4.1873 -0.2607 -0.2700 H 1 noname 0.0630 52 H9 1.0950 -1.9078 -2.8871 H 1 noname 0.0630 53 H10 1.0378 4.3330 1.7873 H 1 noname 0.0493 54 H11 2.6092 3.0391 -1.4420 H 1 noname 0.0459 55 H12 2.4569 4.7326 -0.6215 H 1 noname 0.0459 56 H13 -2.8516 -2.0675 0.0577 H 1 noname 0.0465 57 H14 -2.2293 -2.7534 1.7029 H 1 noname 0.0465 58 H15 -0.6712 -4.1636 1.2665 H 1 noname 0.0459 59 H16 0.5224 -3.8735 -0.1672 H 1 noname 0.0459 60 H17 3.1267 5.3432 2.0016 H 1 noname 0.0582 61 H18 3.4772 3.9193 3.1906 H 1 noname 0.0582 62 H19 1.6379 2.8074 3.7851 H 1 noname 0.0247 63 H20 0.5296 2.0966 2.5873 H 1 noname 0.0247 64 H21 2.2505 1.6420 2.5873 H 1 noname 0.0247 65 H22 4.4440 2.4888 -0.0769 H 1 noname 0.0580 66 H23 4.7808 4.2823 -0.5608 H 1 noname 0.0580 67 H24 1.6599 -2.2379 1.1106 H 1 noname 0.0579 68 H25 0.4663 -2.5280 2.5443 H 1 noname 0.0579 69 H26 -3.1934 -0.4536 3.3206 H 1 noname 0.0260 70 H27 -3.8311 0.5573 2.0016 H 1 noname 0.0260 71 H28 -4.1289 -1.1975 2.0016 H 1 noname 0.0260 72 H29 -1.1710 -0.5463 3.3929 H 1 noname 0.0260 73 H30 -0.2023 -1.3491 2.1338 H 1 noname 0.0260 74 H31 -0.3691 0.4231 2.1338 H 1 noname 0.0260 75 H32 2.4758 -3.5680 4.0935 H 1 noname 0.0529 76 H33 3.7692 -3.8434 2.9021 H 1 noname 0.0529 77 H34 2.8718 -2.3063 2.9021 H 1 noname 0.0529 @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 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 25 1 32 30 26 1 33 26 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 32 34 1 41 33 38 1 42 34 39 1 43 34 40 1 44 35 41 1 45 37 41 1 46 38 42 1 47 42 43 1 48 4 44 1 49 5 45 1 50 6 46 1 51 9 47 1 52 12 48 1 53 14 49 1 54 15 50 1 55 16 51 1 56 17 52 1 57 30 53 1 58 31 54 1 59 31 55 1 60 32 56 1 61 32 57 1 62 33 58 1 63 33 59 1 64 35 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 73 39 69 1 74 39 70 1 75 39 71 1 76 40 72 1 77 40 73 1 78 40 74 1 79 43 75 1 80 43 76 1 81 43 77 1 @SUBSTRUCTURE 1 noname 1