@MOLECULE 50305289 68 73 1 SMALL USER_CHARGES @ATOM 1 F1 6.5564 0.4732 -5.7303 F 1 noname -0.1635 2 C1 6.3533 1.2825 -4.7321 C.2 1 noname 0.0308 3 C2 5.4230 0.9571 -3.7519 C.2 1 noname 0.0035 4 C3 7.0665 2.4724 -4.6458 C.2 1 noname -0.0065 5 C4 5.2060 1.8217 -2.6853 C.2 1 noname -0.0367 6 C5 4.6739 -0.2927 -3.8425 C.3 1 noname 0.0263 7 C6 6.8495 3.3370 -3.5793 C.2 1 noname -0.0448 8 C7 5.9192 3.0116 -2.5990 C.2 1 noname -0.0620 9 N1 3.7669 -0.4012 -2.7009 N.3 1 noname -0.2987 10 C8 2.8112 0.7569 -2.7092 C.3 1 noname 0.0003 11 C9 3.2179 -1.7927 -2.6300 C.3 1 noname 0.0003 12 C10 1.7079 0.6362 -1.6252 C.3 1 noname -0.0211 13 C11 2.0617 -1.9341 -1.6158 C.3 1 noname -0.0211 14 C12 1.0253 -0.7599 -1.7755 C.3 1 noname -0.0326 15 N2 -0.1008 -0.8571 -0.8851 N.3 1 noname 0.0174 16 C13 -0.0606 -1.2846 0.3788 C.2 1 noname 0.1234 17 C14 -1.3906 -0.5158 -1.1503 C.2 1 noname -0.0426 18 N3 0.9868 -1.7521 1.1097 N.2 1 noname -0.2455 19 C15 -1.3309 -1.1928 0.8908 C.2 1 noname 0.0085 20 N4 -2.1578 -0.7028 -0.0486 N.2 1 noname -0.2219 21 C16 0.8330 -2.1772 2.3843 C.2 1 noname 0.0677 22 C17 -1.4663 -1.6003 2.2199 C.2 1 noname 0.0741 23 N5 -0.4051 -2.0920 2.8929 N.2 1 noname -0.2569 24 C18 1.8844 -2.6923 3.1791 C.2 1 noname -0.0152 25 N6 -2.5425 -1.4692 2.9626 N.3 1 noname -0.0797 26 C19 1.6560 -3.0571 4.5592 C.2 1 noname -0.0091 27 C20 3.1907 -2.8562 2.5929 C.2 1 noname -0.0200 28 C21 -3.4677 -2.5774 3.0297 C.3 1 noname 0.0282 29 C22 -2.4435 -0.3300 3.8458 C.3 1 noname 0.0282 30 C23 2.7156 -3.5903 5.3523 C.2 1 noname -0.0304 31 C24 4.2644 -3.3876 3.3678 C.2 1 noname -0.0452 32 C25 -4.1326 -2.5756 4.4224 C.3 1 noname 0.0599 33 C26 -2.3814 -0.9890 5.2561 C.3 1 noname 0.0599 34 C27 4.0017 -3.7456 4.7332 C.2 1 noname -0.0315 35 C28 2.4993 -3.9652 6.7467 C.3 1 noname 0.0683 36 O1 -3.3478 -2.0509 5.5219 O.3 1 noname -0.3786 37 O2 2.0786 -2.8264 7.4833 O.3 1 noname -0.3915 38 H1 7.7960 2.7275 -5.4144 H 1 noname 0.0653 39 H2 4.4765 1.5666 -1.9167 H 1 noname 0.0627 40 H3 4.0510 -0.2218 -4.7342 H 1 noname 0.0482 41 H4 5.3987 -1.1012 -3.7470 H 1 noname 0.0482 42 H5 7.4088 4.2701 -3.5116 H 1 noname 0.0623 43 H6 5.7490 3.6896 -1.7627 H 1 noname 0.0622 44 H7 3.4106 1.6293 -2.4490 H 1 noname 0.0431 45 H8 2.3072 0.7101 -3.6745 H 1 noname 0.0431 46 H9 2.7937 -1.9879 -3.6149 H 1 noname 0.0431 47 H10 4.0362 -2.4088 -2.2572 H 1 noname 0.0431 48 H11 2.2106 0.6456 -0.6581 H 1 noname 0.0299 49 H12 0.9537 1.3890 -1.8547 H 1 noname 0.0299 50 H13 1.5390 -2.8536 -1.8791 H 1 noname 0.0299 51 H14 2.5105 -1.8259 -0.6283 H 1 noname 0.0299 52 H15 0.5448 -0.8609 -2.7486 H 1 noname 0.0511 53 H16 -1.7569 -0.1457 -2.1079 H 1 noname 0.1016 54 H17 0.6711 -2.9284 5.0081 H 1 noname 0.0634 55 H18 3.3681 -2.5760 1.5546 H 1 noname 0.0630 56 H19 -4.2375 -2.3684 2.2869 H 1 noname 0.0459 57 H20 -2.8600 -3.4784 2.9461 H 1 noname 0.0459 58 H21 -1.4914 0.1564 3.6341 H 1 noname 0.0459 59 H22 -3.3743 0.2293 3.7511 H 1 noname 0.0459 60 H23 5.2545 -3.5160 2.9304 H 1 noname 0.0622 61 H24 -4.9810 -1.8942 4.3585 H 1 noname 0.0580 62 H25 -4.2915 -3.6202 4.6900 H 1 noname 0.0580 63 H26 -1.4159 -1.4905 5.3223 H 1 noname 0.0580 64 H27 -2.6421 -0.2115 5.9741 H 1 noname 0.0580 65 H28 4.8178 -4.1551 5.3283 H 1 noname 0.0626 66 H29 1.6660 -4.6676 6.7671 H 1 noname 0.0614 67 H30 3.4665 -4.2550 7.1574 H 1 noname 0.0614 68 H31 2.1465 -3.0102 8.4231 H 1 noname 0.2105 @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 9 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 14 1 16 14 15 1 17 15 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 2 22 18 21 1 23 19 22 2 24 19 20 1 25 21 23 2 26 21 24 1 27 22 25 1 28 22 23 1 29 24 26 2 30 24 27 1 31 25 28 1 32 25 29 1 33 26 30 1 34 27 31 2 35 28 32 1 36 29 33 1 37 30 34 2 38 30 35 1 39 31 34 1 40 32 36 1 41 33 36 1 42 35 37 1 43 4 38 1 44 5 39 1 45 6 40 1 46 6 41 1 47 7 42 1 48 8 43 1 49 10 44 1 50 10 45 1 51 11 46 1 52 11 47 1 53 12 48 1 54 12 49 1 55 13 50 1 56 13 51 1 57 14 52 1 58 17 53 1 59 26 54 1 60 27 55 1 61 28 56 1 62 28 57 1 63 29 58 1 64 29 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 35 66 1 72 35 67 1 73 37 68 1 @SUBSTRUCTURE 1 noname 1