@MOLECULE 27803 69 74 1 SMALL USER_CHARGES @ATOM 1 F1 1.2101 6.0512 -3.9559 F 1 noname -0.1571 2 C1 1.2351 4.8490 -3.4593 C.2 1 noname 0.0553 3 C2 0.0198 4.1274 -3.2270 C.2 1 noname 0.0337 4 C3 2.4789 4.2175 -3.1327 C.2 1 noname -0.0192 5 C4 0.0650 2.8027 -2.6789 C.2 1 noname 0.0212 6 C5 -1.2040 4.7112 -3.5328 C.2 1 noname 0.0253 7 C6 2.5599 2.8954 -2.5940 C.2 1 noname -0.0342 8 N1 -1.1355 2.1593 -2.4853 N.3 1 noname 0.0167 9 C7 1.3433 2.1907 -2.3784 C.2 1 noname -0.0484 10 O1 -1.3389 5.9521 -3.4650 O.2 1 noname -0.2930 11 N2 -2.2393 3.9439 -3.9003 N.3 1 noname -0.0844 12 C8 -1.2670 0.9498 -1.8721 C.2 1 noname 0.0396 13 N3 -0.7514 0.7946 -0.6204 N.2 1 noname -0.2667 14 C9 -1.6652 -0.2069 -2.5710 C.2 1 noname -0.0557 15 C10 -0.5267 -0.4304 -0.0717 C.2 1 noname 0.0797 16 C11 -1.4267 -1.4464 -1.9879 C.2 1 noname 0.0844 17 C12 -2.2032 -0.4216 -3.8320 C.2 1 noname -0.0345 18 N4 -0.8601 -1.5583 -0.7630 N.2 1 noname -0.2574 19 N5 0.3176 -0.5182 1.0041 N.3 1 noname 0.0405 20 N6 -1.7881 -2.4099 -2.8479 N.3 1 noname -0.0098 21 C13 -2.2643 -1.8118 -3.9592 C.2 1 noname -0.1073 22 C14 1.6909 -0.6174 0.8787 C.2 1 noname 0.0066 23 C15 2.5348 -0.7024 2.0382 C.2 1 noname 0.0036 24 C16 2.2898 -0.6145 -0.4184 C.2 1 noname -0.0175 25 O2 1.9655 -0.7084 3.2623 O.3 1 noname -0.2740 26 C17 3.9580 -0.7807 1.9363 C.2 1 noname -0.0186 27 C18 3.7002 -0.6585 -0.5429 C.2 1 noname -0.0276 28 C19 1.6894 -2.0464 3.6493 C.3 1 noname 0.0424 29 C20 4.4891 -0.7520 0.6179 C.2 1 noname -0.0368 30 N7 4.4827 -0.6076 -1.6321 N.3 1 noname -0.1296 31 C21 5.9100 -0.7957 0.2538 C.3 1 noname -0.0125 32 C22 3.9356 -0.6036 -2.9473 C.2 1 noname 0.1405 33 C23 5.8615 -0.6620 -1.2808 C.3 1 noname 0.0150 34 O3 2.8642 -1.2046 -3.1782 O.2 1 noname -0.2693 35 C24 4.6540 0.1328 -4.0764 C.3 1 noname 0.0730 36 N8 3.8116 0.0830 -5.2787 N.3 1 noname -0.2949 37 C25 4.5753 0.8042 -6.2867 C.3 1 noname -0.0012 38 C26 3.7084 -1.2525 -5.9219 C.3 1 noname -0.0012 39 C27 3.7298 0.4445 -7.5302 C.3 1 noname -0.0392 40 C28 3.2077 -0.9759 -7.3266 C.3 1 noname -0.0392 41 H1 3.4048 4.7673 -3.3016 H 1 noname 0.0653 42 H2 3.5203 2.4386 -2.3549 H 1 noname 0.0624 43 H3 -1.9788 2.6058 -2.8164 H 1 noname 0.1357 44 H4 1.3908 1.1768 -1.9810 H 1 noname 0.0639 45 H5 -3.1503 4.3573 -4.0388 H 1 noname 0.1274 46 H6 -2.1085 2.9520 -4.0388 H 1 noname 0.1274 47 H7 -2.5088 0.3315 -4.5583 H 1 noname 0.0644 48 H8 -0.0893 -0.5095 1.9284 H 1 noname 0.1374 49 H9 -1.7150 -3.4044 -2.6879 H 1 noname 0.1537 50 H10 -2.6383 -2.3634 -4.8217 H 1 noname 0.0789 51 H11 1.6697 -0.5787 -1.3141 H 1 noname 0.0657 52 H12 4.6010 -0.8577 2.8131 H 1 noname 0.0654 53 H13 1.6754 -2.1145 4.7371 H 1 noname 0.0535 54 H14 0.7189 -2.3461 3.2540 H 1 noname 0.0535 55 H15 2.4621 -2.7058 3.2540 H 1 noname 0.0535 56 H16 6.3838 0.0924 0.6721 H 1 noname 0.0330 57 H17 6.2849 -1.7861 0.5117 H 1 noname 0.0330 58 H18 6.2519 -1.5781 -1.7240 H 1 noname 0.0443 59 H19 6.2847 0.3025 -1.5613 H 1 noname 0.0443 60 H20 4.7224 1.1833 -3.7940 H 1 noname 0.0527 61 H21 5.5583 -0.4280 -4.3130 H 1 noname 0.0527 62 H22 4.4899 1.8707 -6.0787 H 1 noname 0.0430 63 H23 5.5590 0.3409 -6.3632 H 1 noname 0.0430 64 H24 4.7179 -1.6566 -5.9971 H 1 noname 0.0430 65 H25 2.9361 -1.8103 -5.3922 H 1 noname 0.0430 66 H26 2.8631 1.1054 -7.5386 H 1 noname 0.0280 67 H27 4.4032 0.4178 -8.3869 H 1 noname 0.0280 68 H28 3.7251 -1.6419 -8.0171 H 1 noname 0.0280 69 H29 2.1182 -0.9496 -7.3080 H 1 noname 0.0280 @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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 16 18 1 22 17 21 2 23 19 22 1 24 20 21 1 25 22 23 2 26 22 24 1 27 23 25 1 28 23 26 1 29 24 27 2 30 25 28 1 31 26 29 2 32 27 30 1 33 27 29 1 34 29 31 1 35 30 32 1 36 30 33 1 37 31 33 1 38 32 34 2 39 32 35 1 40 35 36 1 41 36 37 1 42 36 38 1 43 37 39 1 44 38 40 1 45 39 40 1 46 4 41 1 47 7 42 1 48 8 43 1 49 9 44 1 50 11 45 1 51 11 46 1 52 17 47 1 53 19 48 1 54 20 49 1 55 21 50 1 56 24 51 1 57 26 52 1 58 28 53 1 59 28 54 1 60 28 55 1 61 31 56 1 62 31 57 1 63 33 58 1 64 33 59 1 65 35 60 1 66 35 61 1 67 37 62 1 68 37 63 1 69 38 64 1 70 38 65 1 71 39 66 1 72 39 67 1 73 40 68 1 74 40 69 1 @SUBSTRUCTURE 1 noname 1