@MOLECULE 174500 76 81 1 SMALL USER_CHARGES @ATOM 1 F1 6.5084 3.0184 3.1160 F 1 noname -0.1625 2 C1 5.2811 2.6356 2.9165 C.2 1 noname 0.0406 3 C2 4.7859 2.5764 1.5846 C.2 1 noname 0.0124 4 C3 4.4771 2.2894 4.0370 C.2 1 noname 0.0025 5 C4 3.4690 2.0964 1.3366 C.2 1 noname -0.0078 6 C5 5.5652 3.1575 0.4759 C.3 1 noname 0.0264 7 C6 3.1354 1.8930 3.7638 C.2 1 noname -0.0158 8 C7 2.5931 1.7999 2.4209 C.2 1 noname -0.0301 9 N1 5.2615 4.6200 0.2716 N.3 1 noname -0.2963 10 C8 1.2054 1.4952 2.1346 C.2 1 noname 0.0302 11 C9 6.3217 5.2676 -0.6014 C.3 1 noname 0.0247 12 C10 3.8099 4.9408 -0.0330 C.3 1 noname -0.0012 13 N2 0.8299 1.0318 0.8821 N.2 1 noname -0.2035 14 C11 0.1805 1.6824 3.1087 C.2 1 noname -0.0094 15 C12 5.8216 6.3190 -1.6659 C.3 1 noname 0.0669 16 C13 3.5012 5.0315 -1.5583 C.3 1 noname -0.0379 17 C14 -0.4505 0.7149 0.5238 C.2 1 noname 0.0514 18 C15 -1.1462 1.3701 2.8001 C.2 1 noname -0.0134 19 O1 5.8666 7.6215 -1.1020 O.3 1 noname -0.3917 20 C16 4.4121 6.0635 -2.2673 C.3 1 noname -0.0245 21 N3 -0.7827 0.2779 -0.7344 N.2 1 noname -0.2299 22 C17 -1.4649 0.8759 1.5133 C.2 1 noname -0.0109 23 C18 -2.0748 -0.0356 -1.0709 C.2 1 noname 0.0954 24 C19 -2.7860 0.5586 1.1388 C.2 1 noname 0.0567 25 N4 -3.0148 0.1095 -0.1106 N.2 1 noname -0.2366 26 N5 -2.5248 -0.4276 -2.3185 N.3 1 noname -0.0528 27 N6 -3.8938 0.7472 1.9030 N.3 1 noname -0.0852 28 C20 -2.0875 0.3009 -3.5042 C.3 1 noname 0.0380 29 C21 -3.6042 -1.4159 -2.3953 C.3 1 noname 0.0299 30 C22 -4.3576 -0.3156 2.7826 C.3 1 noname 0.0365 31 C23 -4.6610 1.9350 1.5853 C.3 1 noname 0.0284 32 C24 -3.2947 0.6582 -4.4388 C.3 1 noname 0.0625 33 C25 -1.0494 -0.4766 -4.3299 C.3 1 noname -0.0468 34 C26 -4.8152 -0.8262 -3.1896 C.3 1 noname 0.0600 35 C27 -5.9128 -0.3764 2.8341 C.3 1 noname 0.0625 36 C28 -3.8460 -0.2152 4.2312 C.3 1 noname -0.0469 37 C29 -6.0673 1.4694 1.1070 C.3 1 noname 0.0599 38 O2 -4.5635 0.5023 -3.7403 O.3 1 noname -0.3783 39 O3 -6.5362 0.1878 1.6404 O.3 1 noname -0.3783 40 H1 4.8693 2.3261 5.0533 H 1 noname 0.0653 41 H2 3.1294 1.9550 0.3105 H 1 noname 0.0634 42 H3 6.6092 3.0962 0.7832 H 1 noname 0.0482 43 H4 5.2308 2.6414 -0.4240 H 1 noname 0.0482 44 H5 2.4990 1.6514 4.6151 H 1 noname 0.0630 45 H6 6.9465 5.8230 0.0980 H 1 noname 0.0457 46 H7 6.7447 4.4410 -1.1723 H 1 noname 0.0457 47 H8 3.2400 4.0929 0.3469 H 1 noname 0.0430 48 H9 3.6417 5.9374 0.3753 H 1 noname 0.0430 49 H10 0.4141 2.0686 4.1009 H 1 noname 0.0645 50 H11 6.5235 6.3226 -2.4998 H 1 noname 0.0613 51 H12 3.7557 4.0601 -1.9823 H 1 noname 0.0280 52 H13 2.4843 5.4143 -1.6446 H 1 noname 0.0280 53 H14 -1.9220 1.5100 3.5528 H 1 noname 0.0632 54 H15 5.8644 7.5558 -0.1443 H 1 noname 0.2104 55 H16 3.8870 7.0137 -2.1710 H 1 noname 0.0294 56 H17 4.5982 5.6413 -3.2548 H 1 noname 0.0294 57 H18 -1.6221 1.1823 -3.0632 H 1 noname 0.0493 58 H19 -3.1988 -2.2458 -2.9742 H 1 noname 0.0459 59 H20 -3.9269 -1.5755 -1.3665 H 1 noname 0.0459 60 H21 -3.9032 -1.1791 2.2967 H 1 noname 0.0492 61 H22 -4.7795 2.4763 2.5240 H 1 noname 0.0459 62 H23 -4.1513 2.4063 0.7450 H 1 noname 0.0459 63 H24 -3.2290 1.7205 -4.6741 H 1 noname 0.0582 64 H25 -3.3211 -0.0774 -5.2427 H 1 noname 0.0582 65 H26 -0.3624 -0.9912 -3.6581 H 1 noname 0.0247 66 H27 -1.5585 -1.2073 -4.9585 H 1 noname 0.0247 67 H28 -0.4915 0.2174 -4.9585 H 1 noname 0.0247 68 H29 -4.9666 -1.4605 -4.0629 H 1 noname 0.0580 69 H30 -5.6261 -0.6779 -2.4764 H 1 noname 0.0580 70 H31 -6.1963 -1.4289 2.8272 H 1 noname 0.0582 71 H32 -6.2355 0.2695 3.6506 H 1 noname 0.0582 72 H33 -3.7030 -1.2170 4.6362 H 1 noname 0.0247 73 H34 -2.8973 0.3212 4.2451 H 1 noname 0.0247 74 H35 -4.5757 0.3212 4.8378 H 1 noname 0.0247 75 H36 -6.7828 2.1957 1.4925 H 1 noname 0.0580 76 H37 -5.9893 1.2981 0.0334 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 20 1 21 16 20 1 22 17 21 2 23 17 22 1 24 18 22 1 25 21 23 1 26 22 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 16 51 1 57 16 52 1 58 18 53 1 59 19 54 1 60 20 55 1 61 20 56 1 62 28 57 1 63 29 58 1 64 29 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 35 71 1 77 36 72 1 78 36 73 1 79 36 74 1 80 37 75 1 81 37 76 1 @SUBSTRUCTURE 1 noname 1