@MOLECULE 178218 69 72 1 SMALL USER_CHARGES @ATOM 1 F1 6.1688 -1.8818 -0.8579 F 1 noname -0.1580 2 C1 4.9524 -1.8965 -1.3193 C.2 1 noname 0.0539 3 C2 4.5763 -2.7824 -2.3776 C.2 1 noname 0.0417 4 C3 3.9492 -1.0260 -0.7829 C.2 1 noname 0.0296 5 N1 5.4935 -3.6291 -2.8649 N.3 1 noname -0.1227 6 C4 3.2605 -2.7999 -2.9356 C.2 1 noname -0.0114 7 C5 2.5906 -1.0647 -1.2875 C.2 1 noname -0.0140 8 C6 5.1137 -4.8125 -3.3658 C.2 1 noname 0.0398 9 C7 2.2841 -1.9207 -2.3890 C.2 1 noname -0.0241 10 C8 1.5325 -0.2897 -0.6848 C.2 1 noname 0.0740 11 O1 5.9693 -5.6023 -3.8204 O.2 1 noname -0.2744 12 N2 3.8168 -5.1493 -3.3793 N.3 1 noname -0.0585 13 N3 1.9288 0.8772 -0.1675 N.2 1 noname -0.2345 14 C9 0.1434 -0.5791 -0.5281 C.2 1 noname 0.0432 15 C10 3.4173 -6.3946 -3.9063 C.3 1 noname 0.0011 16 C11 1.1525 1.7983 0.4363 C.2 1 noname 0.1043 17 C12 -0.4533 -1.8451 -0.9948 C.2 1 noname 0.0385 18 C13 -0.6846 0.3470 0.1764 C.2 1 noname 0.1077 19 C14 1.8967 -6.5281 -3.8025 C.3 1 noname -0.0521 20 N4 -0.1624 1.5281 0.6070 N.2 1 noname -0.2057 21 N5 1.7662 2.9256 0.8273 N.3 1 noname -0.0512 22 O2 -0.6620 -2.1428 -2.1908 O.2 1 noname -0.2883 23 N6 -0.7666 -2.7063 0.1588 N.3 1 noname -0.0608 24 O3 -2.0119 0.0989 0.4962 O.3 1 noname -0.2253 25 C15 1.6896 3.3390 2.2016 C.3 1 noname 0.0380 26 C16 2.6476 3.5741 -0.1110 C.3 1 noname 0.0299 27 C17 -2.0681 -2.3720 0.7778 C.3 1 noname 0.0353 28 C18 0.0799 -3.7346 0.6215 C.3 1 noname 0.0034 29 C19 -2.1369 -0.9792 1.4579 C.3 1 noname 0.0843 30 C20 3.0313 4.0214 2.6925 C.3 1 noname 0.0625 31 C21 1.3821 2.1265 3.0825 C.3 1 noname -0.0468 32 C22 4.0951 3.4521 0.4805 C.3 1 noname 0.0600 33 C23 1.0441 -3.1700 1.6667 C.3 1 noname -0.0519 34 C24 -3.4637 -0.8427 2.2074 C.3 1 noname -0.0342 35 C25 -0.9324 -0.8814 2.3962 C.3 1 noname -0.0342 36 O4 4.2302 3.7156 1.9166 O.3 1 noname -0.3783 37 H1 4.2206 -0.3316 0.0122 H 1 noname 0.0660 38 H2 6.4710 -3.3752 -2.8548 H 1 noname 0.1386 39 H3 3.0076 -3.4682 -3.7587 H 1 noname 0.0640 40 H4 1.2838 -1.9026 -2.8216 H 1 noname 0.0630 41 H5 3.1583 -4.4826 -3.0025 H 1 noname 0.1323 42 H6 3.6839 -6.3597 -4.9626 H 1 noname 0.0430 43 H7 3.8693 -7.1421 -3.2545 H 1 noname 0.0430 44 H8 1.6051 -6.5537 -2.7525 H 1 noname 0.0243 45 H9 1.4229 -5.6763 -4.2904 H 1 noname 0.0243 46 H10 1.5787 -7.4494 -4.2904 H 1 noname 0.0243 47 H11 0.8588 4.0447 2.2033 H 1 noname 0.0493 48 H12 2.5938 2.9884 -1.0287 H 1 noname 0.0459 49 H13 2.3595 4.6253 -0.1176 H 1 noname 0.0459 50 H14 -2.7696 -2.3440 -0.0560 H 1 noname 0.0465 51 H15 -2.1928 -3.1097 1.5705 H 1 noname 0.0465 52 H16 -0.5779 -4.4488 1.1168 H 1 noname 0.0433 53 H17 0.6623 -4.0417 -0.2472 H 1 noname 0.0433 54 H18 2.9070 5.0964 2.5620 H 1 noname 0.0582 55 H19 3.2521 3.6141 3.6792 H 1 noname 0.0582 56 H20 1.4545 2.4121 4.1319 H 1 noname 0.0247 57 H21 0.3736 1.7705 2.8716 H 1 noname 0.0247 58 H22 2.0990 1.3330 2.8716 H 1 noname 0.0247 59 H23 4.3886 2.4075 0.3761 H 1 noname 0.0580 60 H24 4.6914 4.2351 0.0122 H 1 noname 0.0580 61 H25 0.6673 -3.3906 2.6654 H 1 noname 0.0243 62 H26 2.0257 -3.6265 1.5397 H 1 noname 0.0243 63 H27 1.1262 -2.0905 1.5397 H 1 noname 0.0243 64 H28 -3.2780 -0.8618 3.2813 H 1 noname 0.0260 65 H29 -3.9381 0.1008 1.9375 H 1 noname 0.0260 66 H30 -4.1203 -1.6698 1.9375 H 1 noname 0.0260 67 H31 -1.2745 -0.9091 3.4307 H 1 noname 0.0260 68 H32 -0.2602 -1.7197 2.2131 H 1 noname 0.0260 69 H33 -0.4043 0.0544 2.2131 H 1 noname 0.0260 @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 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 2 23 17 23 1 24 18 24 1 25 18 20 1 26 25 21 1 27 21 26 1 28 23 27 1 29 23 28 1 30 24 29 1 31 25 30 1 32 25 31 1 33 26 32 1 34 27 29 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 4 37 1 41 5 38 1 42 6 39 1 43 9 40 1 44 12 41 1 45 15 42 1 46 15 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 70 35 67 1 71 35 68 1 72 35 69 1 @SUBSTRUCTURE 1 noname 1