@MOLECULE 116066 72 76 1 SMALL USER_CHARGES @ATOM 1 F1 0.8403 0.1090 -1.3407 F 1 noname -0.1548 2 C1 0.0632 0.5854 -0.4124 C.2 1 noname 0.0795 3 C2 0.3329 1.8475 0.1954 C.2 1 noname 0.0913 4 C3 -1.0793 -0.1354 0.0266 C.2 1 noname 0.0265 5 C4 -0.4671 2.3896 1.2439 C.2 1 noname 0.0795 6 C5 1.4945 2.6298 -0.2682 C.2 1 noname 0.0475 7 C6 -1.9279 0.3930 1.0645 C.2 1 noname 0.0121 8 F2 -0.1554 3.5256 1.7960 F 1 noname -0.1548 9 C7 -1.6124 1.6645 1.6746 C.2 1 noname 0.0265 10 O1 2.6123 2.4477 0.2608 O.2 1 noname -0.2879 11 N1 1.3509 3.6402 -1.3658 N.3 1 noname -0.0621 12 C8 -3.1033 -0.3397 1.4795 C.2 1 noname 0.0478 13 C9 2.3464 4.7391 -1.2234 C.3 1 noname 0.0076 14 C10 0.0081 4.1280 -1.8260 C.3 1 noname 0.0076 15 N2 -4.1493 0.4459 1.9143 N.2 1 noname -0.2213 16 C11 -3.2722 -1.7677 1.4670 C.2 1 noname 0.0415 17 C12 1.9110 5.8531 -0.2283 C.3 1 noname -0.0241 18 C13 -0.6355 5.2006 -0.9062 C.3 1 noname -0.0241 19 C14 -5.3474 -0.0411 2.3398 C.2 1 noname 0.0456 20 C15 -2.4035 -2.6995 1.1041 C.1 1 noname -0.0099 21 C16 -4.5190 -2.2488 1.9073 C.2 1 noname 0.0371 22 C17 0.3727 6.1994 -0.2268 C.3 1 noname 0.0123 23 N3 -5.4967 -1.3987 2.3206 N.2 1 noname -0.2300 24 C18 -1.6380 -3.5740 0.7782 C.1 1 noname -0.0268 25 C19 -4.7677 -3.6874 1.9208 C.3 1 noname 0.0467 26 N4 -0.1305 6.5101 1.1516 N.3 1 noname -0.2956 27 C20 -0.7829 -4.5274 0.4162 C.2 1 noname -0.0250 28 C21 -5.0812 -4.1373 3.3491 C.3 1 noname -0.0597 29 C22 0.2528 7.8831 1.6391 C.3 1 noname 0.0222 30 C23 -0.1741 5.3729 2.1463 C.3 1 noname 0.0222 31 C24 0.4902 -4.1736 -0.1302 C.2 1 noname 0.0133 32 C25 -1.1059 -5.9162 0.5624 C.2 1 noname -0.0239 33 C26 0.5203 7.9602 3.1739 C.3 1 noname 0.0595 34 C27 1.0125 5.4409 3.1370 C.3 1 noname 0.0595 35 N5 1.3406 -5.2040 -0.4879 N.2 1 noname -0.2618 36 C28 -0.2131 -6.9625 0.1866 C.2 1 noname -0.0301 37 O2 1.2002 6.7736 3.7089 O.3 1 noname -0.3786 38 C29 1.0368 -6.5416 -0.3503 C.2 1 noname 0.0185 39 N6 1.9339 -7.4623 -0.7286 N.3 1 noname -0.1129 40 C30 3.1201 -7.2962 0.0153 C.3 1 noname -0.0101 41 H1 -1.3055 -1.0969 -0.4344 H 1 noname 0.0660 42 H2 -2.2410 2.0784 2.4631 H 1 noname 0.0660 43 H3 3.2305 4.2659 -0.7962 H 1 noname 0.0436 44 H4 2.3986 5.2025 -2.2086 H 1 noname 0.0436 45 H5 0.1970 4.6166 -2.7818 H 1 noname 0.0436 46 H6 -0.6415 3.2539 -1.7796 H 1 noname 0.0436 47 H7 2.1245 5.4510 0.7621 H 1 noname 0.0296 48 H8 2.4170 6.7558 -0.5706 H 1 noname 0.0296 49 H9 -1.2556 5.8083 -1.5652 H 1 noname 0.0296 50 H10 -1.0931 4.6410 -0.0903 H 1 noname 0.0296 51 H11 -6.1447 0.6207 2.6779 H 1 noname 0.1061 52 H12 0.3491 7.1029 -0.8362 H 1 noname 0.0468 53 H13 -5.6654 -3.8420 1.3224 H 1 noname 0.0329 54 H14 -3.8289 -4.1566 1.6265 H 1 noname 0.0329 55 H15 -5.0909 -5.2264 3.3931 H 1 noname 0.0234 56 H16 -4.3188 -3.7531 4.0268 H 1 noname 0.0234 57 H17 -6.0574 -3.7531 3.6451 H 1 noname 0.0234 58 H18 1.2008 8.1046 1.1489 H 1 noname 0.0454 59 H19 -0.6196 8.5074 1.4459 H 1 noname 0.0454 60 H20 -1.0814 5.5221 2.7316 H 1 noname 0.0454 61 H21 -0.0453 4.4608 1.5635 H 1 noname 0.0454 62 H22 0.8058 -3.1398 -0.2710 H 1 noname 0.0853 63 H23 -2.0756 -6.1894 0.9787 H 1 noname 0.0637 64 H24 1.2218 8.7787 3.3354 H 1 noname 0.0579 65 H25 -0.4514 7.9698 3.6676 H 1 noname 0.0579 66 H26 0.7592 4.8039 3.9845 H 1 noname 0.0579 67 H27 1.9197 5.2501 2.5638 H 1 noname 0.0579 68 H28 -0.4693 -8.0157 0.3022 H 1 noname 0.0656 69 H29 1.7500 -8.1532 -1.4420 H 1 noname 0.1292 70 H30 2.8888 -7.3286 1.0800 H 1 noname 0.0396 71 H31 3.8176 -8.0972 -0.2295 H 1 noname 0.0396 72 H32 3.5708 -6.3345 -0.2295 H 1 noname 0.0396 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 30 34 1 37 31 35 1 38 32 36 2 39 33 37 1 40 34 37 1 41 35 38 2 42 36 38 1 43 38 39 1 44 39 40 1 45 4 41 1 46 9 42 1 47 13 43 1 48 13 44 1 49 14 45 1 50 14 46 1 51 17 47 1 52 17 48 1 53 18 49 1 54 18 50 1 55 19 51 1 56 22 52 1 57 25 53 1 58 25 54 1 59 28 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 34 67 1 72 36 68 1 73 39 69 1 74 40 70 1 75 40 71 1 76 40 72 1 @SUBSTRUCTURE 1 noname 1