@MOLECULE 174499 77 82 1 SMALL USER_CHARGES @ATOM 1 F1 6.4414 3.1441 3.1886 F 1 noname -0.1625 2 C1 5.2312 2.7150 2.9796 C.2 1 noname 0.0406 3 C2 4.7232 2.6813 1.6490 C.2 1 noname 0.0124 4 C3 4.4431 2.2895 4.0841 C.2 1 noname 0.0025 5 C4 3.4058 2.1979 1.3870 C.2 1 noname -0.0078 6 C5 5.5171 3.3134 0.5856 C.3 1 noname 0.0264 7 C6 3.1115 1.8706 3.8029 C.2 1 noname -0.0158 8 C7 2.5445 1.8361 2.4749 C.2 1 noname -0.0301 9 N1 5.2011 4.7361 0.4006 N.3 1 noname -0.2963 10 C8 1.1734 1.5044 2.1752 C.2 1 noname 0.0302 11 C9 6.2329 5.4177 -0.4295 C.3 1 noname 0.0114 12 C10 3.7461 5.0157 0.1291 C.3 1 noname 0.0114 13 N2 0.8171 1.0668 0.9117 N.2 1 noname -0.2035 14 C11 0.1540 1.6363 3.1623 C.2 1 noname -0.0094 15 C12 5.6587 6.4907 -1.4211 C.3 1 noname 0.0108 16 C13 3.4386 5.1932 -1.3788 C.3 1 noname 0.0108 17 C14 -0.4570 0.7318 0.5381 C.2 1 noname 0.0514 18 C15 -1.1669 1.3005 2.8383 C.2 1 noname -0.0134 19 N3 4.3004 6.2209 -2.0099 N.3 1 noname -0.3037 20 N4 -0.7774 0.3378 -0.7326 N.2 1 noname -0.2299 21 C16 -1.4711 0.8411 1.5353 C.2 1 noname -0.0109 22 C17 4.4362 5.9336 -3.4369 C.3 1 noname -0.0132 23 C18 -2.0619 0.0118 -1.0829 C.2 1 noname 0.0954 24 C19 -2.7843 0.5109 1.1486 C.2 1 noname 0.0567 25 N5 -3.0042 0.1015 -0.1150 N.2 1 noname -0.2366 26 N6 -2.5153 -0.3425 -2.3368 N.3 1 noname -0.0528 27 N7 -3.8989 0.6537 1.9048 N.3 1 noname -0.0852 28 C20 -2.0924 0.4298 -3.5000 C.3 1 noname 0.0380 29 C21 -3.5740 -1.3490 -2.4479 C.3 1 noname 0.0299 30 C22 -4.3361 -0.4451 2.7535 C.3 1 noname 0.0365 31 C23 -4.6810 1.8376 1.6254 C.3 1 noname 0.0284 32 C24 -3.3032 0.7952 -4.4251 C.3 1 noname 0.0625 33 C25 -1.0470 -0.3109 -4.3496 C.3 1 noname -0.0468 34 C26 -4.8049 -0.7535 -3.2035 C.3 1 noname 0.0600 35 C27 -5.8899 -0.5381 2.8042 C.3 1 noname 0.0625 36 C28 -3.8184 -0.3672 4.1983 C.3 1 noname -0.0469 37 C29 -6.0651 1.3556 1.1071 C.3 1 noname 0.0599 38 O1 -4.5801 0.5784 -3.7576 O.3 1 noname -0.3783 39 O2 -6.5388 0.0808 1.6523 O.3 1 noname -0.3783 40 H1 4.8412 2.2846 5.0988 H 1 noname 0.0653 41 H2 3.0581 2.1053 0.3581 H 1 noname 0.0634 42 H3 6.5534 3.2771 0.9217 H 1 noname 0.0482 43 H4 5.2271 2.8183 -0.3412 H 1 noname 0.0482 44 H5 2.4950 1.5608 4.6467 H 1 noname 0.0630 45 H6 6.8550 5.9537 0.2873 H 1 noname 0.0444 46 H7 6.6648 4.6250 -1.0403 H 1 noname 0.0444 47 H8 3.2120 4.1222 0.4523 H 1 noname 0.0444 48 H9 3.5400 5.9752 0.6034 H 1 noname 0.0444 49 H10 0.3848 1.9943 4.1656 H 1 noname 0.0645 50 H11 5.5211 7.3990 -0.8343 H 1 noname 0.0443 51 H12 6.3282 6.4937 -2.2812 H 1 noname 0.0443 52 H13 3.7003 4.2558 -1.8697 H 1 noname 0.0443 53 H14 2.4232 5.5824 -1.4532 H 1 noname 0.0443 54 H15 -1.9489 1.3956 3.5916 H 1 noname 0.0632 55 H16 4.4509 4.8546 -3.5906 H 1 noname 0.0394 56 H17 3.5936 6.3661 -3.9764 H 1 noname 0.0394 57 H18 5.3655 6.3661 -3.8078 H 1 noname 0.0394 58 H19 -1.6431 1.3064 -3.0332 H 1 noname 0.0493 59 H20 -3.1568 -2.1435 -3.0667 H 1 noname 0.0459 60 H21 -3.8831 -1.5608 -1.4243 H 1 noname 0.0459 61 H22 -3.8687 -1.2907 2.2489 H 1 noname 0.0492 62 H23 -4.8260 2.3374 2.5831 H 1 noname 0.0459 63 H24 -4.1690 2.3537 0.8133 H 1 noname 0.0459 64 H25 -3.2627 1.8683 -4.6118 H 1 noname 0.0582 65 H26 -3.3013 0.0961 -5.2613 H 1 noname 0.0582 66 H27 -0.3366 -0.8144 -3.6939 H 1 noname 0.0247 67 H28 -1.5462 -1.0480 -4.9786 H 1 noname 0.0247 68 H29 -0.5171 0.4043 -4.9786 H 1 noname 0.0247 69 H30 -4.9806 -1.3843 -4.0749 H 1 noname 0.0580 70 H31 -5.5944 -0.6111 -2.4656 H 1 noname 0.0580 71 H32 -6.1519 -1.5940 2.7366 H 1 noname 0.0582 72 H33 -6.2203 0.0517 3.6592 H 1 noname 0.0582 73 H34 -3.6784 -1.3752 4.5889 H 1 noname 0.0247 74 H35 -2.8670 0.1644 4.2152 H 1 noname 0.0247 75 H36 -4.5426 0.1644 4.8156 H 1 noname 0.0247 76 H37 -6.7982 2.0841 1.4533 H 1 noname 0.0580 77 H38 -5.9487 1.1641 0.0404 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 6 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 21 1 24 19 22 1 25 20 23 1 26 21 24 2 27 23 25 2 28 23 26 1 29 24 27 1 30 24 25 1 31 28 26 1 32 26 29 1 33 30 27 1 34 27 31 1 35 28 32 1 36 28 33 1 37 29 34 1 38 30 35 1 39 30 36 1 40 31 37 1 41 32 38 1 42 34 38 1 43 35 39 1 44 37 39 1 45 4 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 7 44 1 50 11 45 1 51 11 46 1 52 12 47 1 53 12 48 1 54 14 49 1 55 15 50 1 56 15 51 1 57 16 52 1 58 16 53 1 59 18 54 1 60 22 55 1 61 22 56 1 62 22 57 1 63 28 58 1 64 29 59 1 65 29 60 1 66 30 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 33 68 1 74 34 69 1 75 34 70 1 76 35 71 1 77 35 72 1 78 36 73 1 79 36 74 1 80 36 75 1 81 37 76 1 82 37 77 1 @SUBSTRUCTURE 1 noname 1