@MOLECULE 117909640 67 71 1 SMALL USER_CHARGES @ATOM 1 F1 2.7942 2.1651 -1.2934 F 1 noname -0.1486 2 F2 3.6627 0.7379 -3.4060 F 1 noname -0.1476 3 O1 1.6791 10.8995 0.7671 O.3 1 noname -0.3949 4 O2 15.5194 2.5198 -2.9776 O.2 1 noname -0.2812 5 N1 2.9841 7.6176 -0.6796 N.3 1 noname -0.2984 6 N2 3.6084 4.9032 -0.9480 N.3 1 noname -0.1187 7 N3 5.3432 1.9010 -5.3893 N.3 1 noname 0.0400 8 N4 7.4935 2.5233 -5.9486 N.2 1 noname -0.2151 9 N5 5.7252 3.4372 -7.1643 N.2 1 noname -0.2297 10 N6 13.4900 1.6707 -3.1812 N.3 1 noname -0.1411 11 C1 1.8621 6.6430 -0.4538 C.3 1 noname 0.0116 12 C2 4.4021 7.1695 -0.4270 C.3 1 noname 0.0116 13 C3 2.1933 5.1544 -0.7724 C.3 1 noname 0.0160 14 C4 4.6014 5.6379 -0.1735 C.3 1 noname 0.0160 15 C5 2.8052 8.8460 0.1399 C.3 1 noname 0.0216 16 C6 4.0035 4.0730 -1.9697 C.2 1 noname 0.0098 17 C7 1.6297 9.8122 -0.1449 C.3 1 noname 0.0559 18 C8 3.5970 2.7228 -2.1569 C.2 1 noname 0.0525 19 C9 4.8615 4.6242 -2.9338 C.2 1 noname -0.0541 20 C10 4.0539 1.9740 -3.2773 C.2 1 noname 0.0635 21 C11 5.3234 3.8832 -4.0012 C.2 1 noname -0.0449 22 C12 4.9176 2.5505 -4.2458 C.2 1 noname 0.0018 23 C13 6.1825 2.5297 -6.2577 C.2 1 noname 0.0845 24 C14 8.4051 3.3982 -6.4205 C.2 1 noname 0.0404 25 C15 9.7652 3.3667 -5.9517 C.2 1 noname 0.0085 26 C16 7.9411 4.3619 -7.3662 C.2 1 noname -0.0119 27 C17 10.2524 2.4402 -4.8909 C.2 1 noname -0.0311 28 C18 6.5699 4.3372 -7.7214 C.2 1 noname 0.0180 29 C19 10.6230 4.3224 -6.6010 C.2 1 noname -0.0323 30 C20 8.8247 5.2949 -7.9187 C.2 1 noname -0.0348 31 C21 10.1765 5.2591 -7.5505 C.2 1 noname -0.0500 32 C22 11.6455 2.1883 -4.6850 C.2 1 noname -0.0177 33 C23 9.4082 1.7009 -3.9837 C.2 1 noname -0.0432 34 C24 12.1733 1.5880 -3.5160 C.2 1 noname -0.0164 35 C25 9.9092 0.8832 -2.9446 C.2 1 noname -0.0486 36 C26 11.2911 0.8630 -2.6753 C.2 1 noname -0.0309 37 C27 14.3501 2.7449 -3.3282 C.2 1 noname 0.0852 38 C28 14.2068 4.0531 -3.7664 C.2 1 noname 0.0267 39 C29 13.1657 4.7314 -4.2639 C.2 1 noname -0.0491 40 H1 0.9904 6.9527 -1.0302 H 1 noname 0.0444 41 H2 4.8180 7.7332 0.4081 H 1 noname 0.0444 42 H3 4.9709 7.4833 -1.3023 H 1 noname 0.0444 43 H4 1.6302 6.7025 0.6096 H 1 noname 0.0444 44 H5 4.4658 5.4244 0.8868 H 1 noname 0.0448 45 H6 5.6158 5.3550 -0.4547 H 1 noname 0.0448 46 H7 1.6556 4.8464 -1.6691 H 1 noname 0.0448 47 H8 1.8088 4.5393 0.0413 H 1 noname 0.0448 48 H9 2.8099 8.5812 1.1972 H 1 noname 0.0454 49 H10 3.7085 9.4430 0.0150 H 1 noname 0.0454 50 H11 0.6855 9.2807 -0.0259 H 1 noname 0.0576 51 H12 1.7083 10.1894 -1.1646 H 1 noname 0.0576 52 H13 5.1681 5.5907 -2.8824 H 1 noname 0.0640 53 H14 5.9658 4.3844 -4.6005 H 1 noname 0.0641 54 H15 0.9349 11.5111 0.5868 H 1 noname 0.2100 55 H16 5.7125 1.0362 -5.1514 H 1 noname 0.1374 56 H17 11.6173 4.3659 -6.3994 H 1 noname 0.0629 57 H18 6.1874 5.0226 -8.3835 H 1 noname 0.0847 58 H19 8.5200 6.0032 -8.6074 H 1 noname 0.0630 59 H20 10.8393 5.9005 -7.9963 H 1 noname 0.0623 60 H21 12.3290 2.5036 -5.3693 H 1 noname 0.0645 61 H22 8.3958 1.6693 -4.0280 H 1 noname 0.0629 62 H23 9.2491 0.3202 -2.3913 H 1 noname 0.0623 63 H24 11.6076 0.3127 -1.8492 H 1 noname 0.0639 64 H25 13.8450 0.8939 -2.7556 H 1 noname 0.1374 65 H26 15.0361 4.5896 -3.6980 H 1 noname 0.0668 66 H27 13.2719 5.6809 -4.5232 H 1 noname 0.0539 67 H28 12.2895 4.2836 -4.3725 H 1 noname 0.0539 @BOND 1 1 18 1 2 2 20 1 3 3 17 1 4 3 54 1 5 4 37 2 6 5 11 1 7 5 12 1 8 5 15 1 9 6 13 1 10 6 14 1 11 6 16 1 12 7 22 1 13 7 23 1 14 7 55 1 15 8 23 1 16 8 24 2 17 9 23 2 18 9 28 1 19 10 34 1 20 10 37 1 21 10 64 1 22 11 13 1 23 11 40 1 24 11 43 1 25 12 14 1 26 12 41 1 27 12 42 1 28 13 46 1 29 13 47 1 30 14 44 1 31 14 45 1 32 15 17 1 33 15 48 1 34 15 49 1 35 16 18 2 36 16 19 1 37 17 50 1 38 17 51 1 39 18 20 1 40 19 21 2 41 19 52 1 42 20 22 2 43 21 22 1 44 21 53 1 45 24 25 1 46 24 26 1 47 25 27 1 48 25 29 2 49 26 28 2 50 26 30 1 51 27 32 2 52 27 33 1 53 28 57 1 54 29 31 1 55 29 56 1 56 30 31 2 57 30 58 1 58 31 59 1 59 32 34 1 60 32 60 1 61 33 35 2 62 33 61 1 63 34 36 2 64 35 36 1 65 35 62 1 66 36 63 1 67 37 38 1 68 38 39 2 69 38 65 1 70 39 66 1 71 39 67 1 @SUBSTRUCTURE 1 noname 1