@MOLECULE 174503 73 78 1 SMALL USER_CHARGES @ATOM 1 F1 6.4006 3.0431 3.2266 F 1 noname -0.1625 2 C1 5.1843 2.6328 3.0145 C.2 1 noname 0.0406 3 C2 4.6626 2.6814 1.6980 C.2 1 noname 0.0124 4 C3 4.4149 2.1468 4.1167 C.2 1 noname 0.0025 5 C4 3.3198 2.2623 1.4408 C.2 1 noname -0.0078 6 C5 5.4663 3.2092 0.5881 C.3 1 noname 0.0264 7 C6 3.0877 1.7314 3.8326 C.2 1 noname -0.0158 8 C7 2.5063 1.7939 2.5153 C.2 1 noname -0.0301 9 N1 5.3284 4.6761 0.4670 N.3 1 noname -0.2962 10 C8 1.1488 1.4292 2.2321 C.2 1 noname 0.0302 11 C9 6.1685 5.1670 -0.6250 C.3 1 noname 0.0247 12 C10 3.9955 5.1504 0.1052 C.3 1 noname 0.0012 13 N2 0.8147 0.9891 0.9661 N.2 1 noname -0.2035 14 C11 0.1327 1.5649 3.2136 C.2 1 noname -0.0094 15 C12 5.8126 6.6370 -0.7031 C.3 1 noname 0.0680 16 C13 4.3405 6.5657 -0.3368 C.3 1 noname -0.0129 17 C14 -0.4554 0.6738 0.5769 C.2 1 noname 0.0514 18 C15 -1.1879 1.2396 2.8724 C.2 1 noname -0.0134 19 O1 5.9456 7.0856 -2.0437 O.3 1 noname -0.3916 20 N3 -0.7650 0.3089 -0.7033 N.2 1 noname -0.2299 21 C16 -1.4729 0.7866 1.5657 C.2 1 noname -0.0109 22 C17 -2.0496 0.0076 -1.0796 C.2 1 noname 0.0954 23 C18 -2.7742 0.4659 1.1392 C.2 1 noname 0.0567 24 N4 -2.9969 0.0878 -0.1281 N.2 1 noname -0.2366 25 N5 -2.5075 -0.3261 -2.3332 N.3 1 noname -0.0528 26 N6 -3.8929 0.6085 1.8607 N.3 1 noname -0.0852 27 C19 -2.0592 0.4377 -3.4852 C.3 1 noname 0.0380 28 C20 -3.5756 -1.3191 -2.4590 C.3 1 noname 0.0299 29 C21 -4.3546 -0.4822 2.6938 C.3 1 noname 0.0365 30 C22 -4.6364 1.8127 1.5766 C.3 1 noname 0.0284 31 C23 -3.2470 0.8368 -4.4221 C.3 1 noname 0.0625 32 C24 -1.0364 -0.3348 -4.3342 C.3 1 noname -0.0468 33 C25 -4.8083 -0.6953 -3.1805 C.3 1 noname 0.0600 34 C26 -5.9135 -0.5298 2.7374 C.3 1 noname 0.0625 35 C27 -3.8059 -0.3438 4.1219 C.3 1 noname -0.0469 36 C28 -6.0000 1.3383 1.0080 C.3 1 noname 0.0599 37 O2 -4.5657 0.5763 -3.8557 O.3 1 noname -0.3783 38 O3 -6.5834 0.1497 1.6298 O.3 1 noname -0.3783 39 H1 4.8213 2.0954 5.1268 H 1 noname 0.0653 40 H2 2.9174 2.2998 0.4285 H 1 noname 0.0634 41 H3 6.5074 3.0174 0.8481 H 1 noname 0.0482 42 H4 5.0447 2.7832 -0.3224 H 1 noname 0.0482 43 H5 2.4903 1.3486 4.6601 H 1 noname 0.0630 44 H6 7.2071 5.0771 -0.3067 H 1 noname 0.0457 45 H7 5.8351 4.6794 -1.5411 H 1 noname 0.0457 46 H8 3.6508 4.5766 -0.7550 H 1 noname 0.0431 47 H9 3.3904 5.1916 1.0108 H 1 noname 0.0431 48 H10 0.3642 1.9153 4.2195 H 1 noname 0.0645 49 H11 6.4350 7.3288 -0.1356 H 1 noname 0.0614 50 H12 3.7798 6.7558 -1.2519 H 1 noname 0.0306 51 H13 4.2015 7.2099 0.5314 H 1 noname 0.0306 52 H14 -1.9820 1.3375 3.6126 H 1 noname 0.0632 53 H15 6.0038 6.3280 -2.6304 H 1 noname 0.2104 54 H16 -1.5947 1.2990 -3.0051 H 1 noname 0.0493 55 H17 -3.1733 -2.0996 -3.1049 H 1 noname 0.0459 56 H18 -3.8742 -1.5568 -1.4380 H 1 noname 0.0459 57 H19 -3.9423 -1.3698 2.2139 H 1 noname 0.0492 58 H20 -4.8085 2.3022 2.5351 H 1 noname 0.0459 59 H21 -4.0912 2.3331 0.7891 H 1 noname 0.0459 60 H22 -3.2119 1.9197 -4.5408 H 1 noname 0.0582 61 H23 -3.1956 0.1905 -5.2982 H 1 noname 0.0582 62 H24 -0.3419 -0.8594 -3.6781 H 1 noname 0.0247 63 H25 -1.5576 -1.0566 -4.9632 H 1 noname 0.0247 64 H26 -0.4847 0.3638 -4.9632 H 1 noname 0.0247 65 H27 -5.0789 -1.3774 -3.9865 H 1 noname 0.0580 66 H28 -5.5353 -0.4512 -2.4059 H 1 noname 0.0580 67 H29 -6.2009 -1.5752 2.6250 H 1 noname 0.0582 68 H30 -6.2220 0.0282 3.6215 H 1 noname 0.0582 69 H31 -3.6429 -1.3346 4.5460 H 1 noname 0.0247 70 H32 -2.8619 0.2006 4.0973 H 1 noname 0.0247 71 H33 -4.5234 0.2006 4.7357 H 1 noname 0.0247 72 H34 -6.7174 2.1300 1.2241 H 1 noname 0.0580 73 H35 -5.8166 1.0355 -0.0229 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 15 11 1 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 15 16 1 21 17 20 2 22 17 21 1 23 18 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 22 25 1 28 23 26 1 29 23 24 1 30 27 25 1 31 25 28 1 32 29 26 1 33 26 30 1 34 27 31 1 35 27 32 1 36 28 33 1 37 29 34 1 38 29 35 1 39 30 36 1 40 31 37 1 41 33 37 1 42 34 38 1 43 36 38 1 44 4 39 1 45 5 40 1 46 6 41 1 47 6 42 1 48 7 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 12 47 1 53 14 48 1 54 15 49 1 55 16 50 1 56 16 51 1 57 18 52 1 58 19 53 1 59 27 54 1 60 28 55 1 61 28 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 32 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 34 67 1 73 34 68 1 74 35 69 1 75 35 70 1 76 35 71 1 77 36 72 1 78 36 73 1 @SUBSTRUCTURE 1 noname 1