@MOLECULE 174460 70 74 1 SMALL USER_CHARGES @ATOM 1 F1 6.3151 3.1042 3.3333 F 1 noname -0.1567 2 C1 5.0835 2.7841 3.0622 C.2 1 noname 0.0674 3 C2 4.6323 2.9063 1.7103 C.2 1 noname 0.0454 4 C3 4.2501 2.3282 4.1310 C.2 1 noname 0.0129 5 C4 5.4879 3.3479 0.7077 C.2 1 noname 0.0305 6 C5 3.2796 2.5619 1.4212 C.2 1 noname 0.0220 7 C6 2.9033 1.9827 3.8222 C.2 1 noname -0.0040 8 O1 5.0744 3.4478 -0.4677 O.2 1 noname -0.2917 9 N1 6.7559 3.6664 1.0013 N.3 1 noname -0.0675 10 C7 2.3975 2.1033 2.4697 C.2 1 noname -0.0191 11 C8 7.6238 4.1144 -0.0157 C.3 1 noname 0.0029 12 C9 7.2223 3.5537 2.3271 C.3 1 noname -0.0054 13 C10 1.0402 1.8165 2.1295 C.2 1 noname 0.0303 14 C11 7.5362 5.6378 -0.1265 C.3 1 noname -0.0519 15 N2 0.7165 1.4043 0.8505 N.2 1 noname -0.2031 16 C12 -0.0209 2.0060 3.0761 C.2 1 noname -0.0090 17 C13 -0.5514 1.1729 0.4184 C.2 1 noname 0.0515 18 C14 -1.3360 1.7571 2.6907 C.2 1 noname -0.0133 19 N3 -0.8319 0.8385 -0.8796 N.2 1 noname -0.2299 20 C15 -1.6009 1.3334 1.3623 C.2 1 noname -0.0105 21 C16 -2.1140 0.6198 -1.3140 C.2 1 noname 0.0954 22 C17 -2.8955 1.0863 0.8794 C.2 1 noname 0.0567 23 N4 -3.0929 0.7429 -0.4010 N.2 1 noname -0.2366 24 N5 -2.5449 0.3228 -2.5807 N.3 1 noname -0.0528 25 N6 -4.0040 1.2830 1.5592 N.3 1 noname -0.0852 26 C18 -2.0113 1.0651 -3.7092 C.3 1 noname 0.0380 27 C19 -3.6644 -0.6034 -2.7562 C.3 1 noname 0.0299 28 C20 -4.5666 0.2304 2.3491 C.3 1 noname 0.0365 29 C21 -4.6622 2.5117 1.2636 C.3 1 noname 0.0284 30 C22 -3.1346 1.5476 -4.6849 C.3 1 noname 0.0625 31 C23 -1.0107 0.2368 -4.5316 C.3 1 noname -0.0468 32 C24 -4.8368 0.0972 -3.5058 C.3 1 noname 0.0600 33 C25 -6.1375 0.2770 2.3463 C.3 1 noname 0.0625 34 C26 -4.0556 0.3427 3.7868 C.3 1 noname -0.0469 35 C27 -6.0426 2.1432 0.6220 C.3 1 noname 0.0599 36 O2 -4.4968 1.3386 -4.1999 O.3 1 noname -0.3783 37 O3 -6.7543 1.0032 1.2261 O.3 1 noname -0.3783 38 H1 4.6296 2.2466 5.1495 H 1 noname 0.0653 39 H2 2.9189 2.6493 0.3964 H 1 noname 0.0638 40 H3 2.2573 1.6248 4.6238 H 1 noname 0.0630 41 H4 8.6261 3.8556 0.3257 H 1 noname 0.0432 42 H5 7.2341 3.6836 -0.9380 H 1 noname 0.0432 43 H6 7.3152 2.5003 2.5912 H 1 noname 0.0399 44 H7 8.1957 4.0368 2.4122 H 1 noname 0.0399 45 H8 6.5166 4.0368 3.0028 H 1 noname 0.0399 46 H9 7.5111 6.0739 0.8721 H 1 noname 0.0243 47 H10 8.4060 6.0136 -0.6653 H 1 noname 0.0243 48 H11 6.6290 5.9114 -0.6653 H 1 noname 0.0243 49 H12 0.1733 2.3413 4.0949 H 1 noname 0.0645 50 H13 -2.1408 1.8910 3.4135 H 1 noname 0.0632 51 H14 -1.5132 1.8909 -3.2011 H 1 noname 0.0493 52 H15 -3.2867 -1.3969 -3.4010 H 1 noname 0.0459 53 H16 -4.0086 -0.8373 -1.7488 H 1 noname 0.0459 54 H17 -4.1953 -0.6742 1.8674 H 1 noname 0.0492 55 H18 -4.8384 2.9926 2.2258 H 1 noname 0.0459 56 H19 -4.0454 3.0051 0.5125 H 1 noname 0.0459 57 H20 -3.0412 2.6305 -4.7666 H 1 noname 0.0582 58 H21 -3.0686 0.9259 -5.5778 H 1 noname 0.0582 59 H22 -0.3508 -0.3095 -3.8577 H 1 noname 0.0247 60 H23 -1.5535 -0.4692 -5.1601 H 1 noname 0.0247 61 H24 -0.4184 0.9019 -5.1601 H 1 noname 0.0247 62 H25 -5.1453 -0.5780 -4.3039 H 1 noname 0.0580 63 H26 -5.5541 0.4055 -2.7452 H 1 noname 0.0580 64 H27 -6.4815 -0.7493 2.2180 H 1 noname 0.0582 65 H28 -6.4359 0.8458 3.2269 H 1 noname 0.0582 66 H29 -3.9090 -0.6555 4.1993 H 1 noname 0.0247 67 H30 -3.1083 0.8818 3.7947 H 1 noname 0.0247 68 H31 -4.7854 0.8818 4.3908 H 1 noname 0.0247 69 H32 -6.7034 2.9921 0.7978 H 1 noname 0.0580 70 H33 -5.8344 1.8165 -0.3969 H 1 noname 0.0580 @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 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 4 38 1 43 6 39 1 44 7 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 12 44 1 49 12 45 1 50 14 46 1 51 14 47 1 52 14 48 1 53 16 49 1 54 18 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 34 67 1 72 34 68 1 73 35 69 1 74 35 70 1 @SUBSTRUCTURE 1 noname 1