@MOLECULE 174457 73 77 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 0.0675 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 0.0312 6 C5 3.2796 2.5619 1.4212 C.2 1 noname 0.0221 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 -0.2915 9 N1 6.7559 3.6664 1.0013 N.3 1 noname -0.0655 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 0.0114 12 C9 7.2223 3.5537 2.3271 C.3 1 noname -0.0051 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 -0.0493 15 C12 9.0596 3.7095 0.3241 C.3 1 noname -0.0493 16 N2 0.7165 1.4043 0.8505 N.2 1 noname -0.2031 17 C13 -0.0209 2.0060 3.0761 C.2 1 noname -0.0090 18 C14 -0.5514 1.1729 0.4184 C.2 1 noname 0.0515 19 C15 -1.3360 1.7571 2.6907 C.2 1 noname -0.0133 20 N3 -0.8319 0.8385 -0.8796 N.2 1 noname -0.2299 21 C16 -1.6009 1.3334 1.3623 C.2 1 noname -0.0105 22 C17 -2.1140 0.6198 -1.3140 C.2 1 noname 0.0954 23 C18 -2.8955 1.0863 0.8794 C.2 1 noname 0.0567 24 N4 -3.0929 0.7429 -0.4010 N.2 1 noname -0.2366 25 N5 -2.5449 0.3228 -2.5807 N.3 1 noname -0.0528 26 N6 -4.0040 1.2830 1.5592 N.3 1 noname -0.0852 27 C19 -2.0113 1.0651 -3.7092 C.3 1 noname 0.0380 28 C20 -3.6644 -0.6034 -2.7562 C.3 1 noname 0.0299 29 C21 -4.5666 0.2304 2.3491 C.3 1 noname 0.0365 30 C22 -4.6622 2.5117 1.2636 C.3 1 noname 0.0284 31 C23 -3.1346 1.5476 -4.6849 C.3 1 noname 0.0625 32 C24 -1.0107 0.2368 -4.5316 C.3 1 noname -0.0468 33 C25 -4.8368 0.0972 -3.5058 C.3 1 noname 0.0600 34 C26 -6.1375 0.2770 2.3463 C.3 1 noname 0.0625 35 C27 -4.0556 0.3427 3.7868 C.3 1 noname -0.0469 36 C28 -6.0426 2.1432 0.6220 C.3 1 noname 0.0599 37 O2 -4.4968 1.3386 -4.1999 O.3 1 noname -0.3783 38 O3 -6.7543 1.0032 1.2261 O.3 1 noname -0.3783 39 H1 4.6296 2.2466 5.1495 H 1 noname 0.0653 40 H2 2.9189 2.6493 0.3964 H 1 noname 0.0638 41 H3 2.2573 1.6248 4.6238 H 1 noname 0.0630 42 H4 7.2735 3.6252 -0.9246 H 1 noname 0.0466 43 H5 7.3152 2.5003 2.5912 H 1 noname 0.0399 44 H6 8.1957 4.0368 2.4122 H 1 noname 0.0399 45 H7 6.5166 4.0368 3.0028 H 1 noname 0.0399 46 H8 7.5111 6.0739 0.8721 H 1 noname 0.0246 47 H9 8.4060 6.0136 -0.6653 H 1 noname 0.0246 48 H10 6.6290 5.9114 -0.6653 H 1 noname 0.0246 49 H11 9.1808 3.6753 1.4068 H 1 noname 0.0246 50 H12 9.2688 2.7258 -0.0961 H 1 noname 0.0246 51 H13 9.7519 4.4389 -0.0961 H 1 noname 0.0246 52 H14 0.1733 2.3413 4.0949 H 1 noname 0.0645 53 H15 -2.1408 1.8910 3.4135 H 1 noname 0.0632 54 H16 -1.5132 1.8909 -3.2011 H 1 noname 0.0493 55 H17 -3.2867 -1.3969 -3.4010 H 1 noname 0.0459 56 H18 -4.0086 -0.8373 -1.7488 H 1 noname 0.0459 57 H19 -4.1953 -0.6742 1.8674 H 1 noname 0.0492 58 H20 -4.8384 2.9926 2.2258 H 1 noname 0.0459 59 H21 -4.0454 3.0051 0.5125 H 1 noname 0.0459 60 H22 -3.0412 2.6305 -4.7666 H 1 noname 0.0582 61 H23 -3.0686 0.9259 -5.5778 H 1 noname 0.0582 62 H24 -0.3508 -0.3095 -3.8577 H 1 noname 0.0247 63 H25 -1.5535 -0.4692 -5.1601 H 1 noname 0.0247 64 H26 -0.4184 0.9019 -5.1601 H 1 noname 0.0247 65 H27 -5.1453 -0.5780 -4.3039 H 1 noname 0.0580 66 H28 -5.5541 0.4055 -2.7452 H 1 noname 0.0580 67 H29 -6.4815 -0.7493 2.2180 H 1 noname 0.0582 68 H30 -6.4359 0.8458 3.2269 H 1 noname 0.0582 69 H31 -3.9090 -0.6555 4.1993 H 1 noname 0.0247 70 H32 -3.1083 0.8818 3.7947 H 1 noname 0.0247 71 H33 -4.7854 0.8818 4.3908 H 1 noname 0.0247 72 H34 -6.7034 2.9921 0.7978 H 1 noname 0.0580 73 H35 -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 11 15 1 16 13 16 2 17 13 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 4 39 1 44 6 40 1 45 7 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 15 49 1 54 15 50 1 55 15 51 1 56 17 52 1 57 19 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 35 69 1 74 35 70 1 75 35 71 1 76 36 72 1 77 36 73 1 @SUBSTRUCTURE 1 noname 1