@MOLECULE 50328596 63 69 1 SMALL USER_CHARGES @ATOM 1 F1 9.9839 -5.0457 4.4668 F 1 noname -0.1660 2 C1 9.9580 -5.9188 3.4101 C.3 1 noname 0.4176 3 F2 11.1994 -5.9722 2.8308 F 1 noname -0.1660 4 F3 9.6082 -7.1668 3.8570 F 1 noname -0.1660 5 C2 8.9808 -5.4628 2.4258 C.2 1 noname -0.0104 6 C3 7.8674 -6.3244 2.0865 C.2 1 noname 0.0054 7 C4 9.1481 -4.1812 1.8243 C.2 1 noname 0.0024 8 N1 7.6599 -7.5726 2.7589 N.3 1 noname -0.1253 9 C5 6.9673 -5.8678 1.0414 C.2 1 noname -0.0477 10 C6 8.1903 -3.7360 0.8429 C.2 1 noname -0.0396 11 C7 8.6285 -8.1938 3.6800 C.3 1 noname 0.0157 12 C8 6.4364 -8.3652 2.5886 C.3 1 noname 0.0157 13 C9 7.1194 -4.6000 0.4093 C.2 1 noname -0.0281 14 N2 8.2685 -2.4262 0.3695 N.3 1 noname -0.1193 15 C10 7.9970 -8.4558 5.0840 C.3 1 noname 0.0084 16 C11 5.7030 -8.4651 3.9555 C.3 1 noname 0.0084 17 C12 7.5539 -1.3204 0.9150 C.2 1 noname 0.0142 18 C13 9.1516 -2.2475 -0.6849 C.2 1 noname 0.1011 19 N3 6.6273 -9.0592 4.9721 N.3 1 noname -0.3141 20 C14 6.5691 -1.3546 1.9700 C.2 1 noname 0.0161 21 C15 7.8440 -0.0185 0.3546 C.2 1 noname 0.0112 22 O1 9.7250 -3.2504 -1.1622 O.2 1 noname -0.2762 23 C16 9.4301 -0.9802 -1.2417 C.2 1 noname 0.0509 24 C17 5.9653 -0.1085 2.4022 C.2 1 noname 0.0370 25 C18 6.1263 -2.5245 2.6511 C.2 1 noname -0.0148 26 C19 7.2280 1.1639 0.8055 C.2 1 noname 0.0092 27 C20 8.7711 0.1384 -0.6996 C.2 1 noname 0.0024 28 N4 6.3266 1.0604 1.8067 N.2 1 noname -0.2440 29 C21 4.9778 -0.0044 3.4206 C.2 1 noname -0.0090 30 C22 5.1716 -2.4821 3.7180 C.2 1 noname -0.0344 31 C23 4.5998 -1.2134 4.0613 C.2 1 noname -0.0317 32 C24 4.8776 -3.6753 4.4999 C.2 1 noname -0.0405 33 C25 5.9561 -4.4230 5.0804 C.2 1 noname -0.0048 34 C26 3.5269 -4.1001 4.7837 C.2 1 noname -0.0468 35 C27 5.6475 -5.5331 5.9334 C.2 1 noname 0.0345 36 C28 3.2085 -5.1836 5.6525 C.2 1 noname -0.0143 37 O2 6.5313 -6.3447 6.5336 O.3 1 noname -0.2447 38 C29 4.3168 -5.8722 6.2335 C.2 1 noname 0.0315 39 C30 5.6182 -7.1272 7.3251 C.3 1 noname 0.1587 40 O3 4.2170 -6.9042 7.1091 O.3 1 noname -0.2452 41 H1 9.9925 -3.5535 2.1092 H 1 noname 0.0646 42 H2 6.1430 -6.5034 0.7178 H 1 noname 0.0640 43 H3 8.8604 -9.1643 3.2412 H 1 noname 0.0447 44 H4 9.4167 -7.4525 3.8108 H 1 noname 0.0447 45 H5 5.8027 -7.7936 1.9105 H 1 noname 0.0447 46 H6 6.7660 -9.3668 2.3124 H 1 noname 0.0447 47 H7 6.4353 -4.2992 -0.3842 H 1 noname 0.0640 48 H8 8.6108 -9.2117 5.5739 H 1 noname 0.0441 49 H9 7.8509 -7.4835 5.5545 H 1 noname 0.0441 50 H10 5.4966 -7.4487 4.2907 H 1 noname 0.0441 51 H11 4.8856 -9.1764 3.8366 H 1 noname 0.0441 52 H12 6.3400 -9.8318 5.5558 H 1 noname 0.1223 53 H13 10.1337 -0.8686 -2.0667 H 1 noname 0.0675 54 H14 6.5332 -3.4881 2.3444 H 1 noname 0.0636 55 H15 7.4460 2.1457 0.3853 H 1 noname 0.0846 56 H16 8.9800 1.1312 -1.0982 H 1 noname 0.0631 57 H17 4.5337 0.9523 3.6958 H 1 noname 0.0645 58 H18 3.8435 -1.1660 4.8448 H 1 noname 0.0629 59 H19 6.9922 -4.1524 4.8769 H 1 noname 0.0657 60 H20 2.6978 -3.5712 4.3137 H 1 noname 0.0630 61 H21 2.1773 -5.4690 5.8605 H 1 noname 0.0651 62 H22 5.7912 -8.1605 7.0241 H 1 noname 0.0892 63 H23 5.7989 -6.8223 8.3559 H 1 noname 0.0892 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 1 22 17 21 2 23 18 22 2 24 18 23 1 25 20 24 1 26 20 25 2 27 21 26 1 28 21 27 1 29 23 27 2 30 24 28 1 31 24 29 2 32 25 30 1 33 26 28 2 34 29 31 1 35 30 32 1 36 30 31 2 37 32 33 2 38 32 34 1 39 33 35 1 40 34 36 2 41 35 37 1 42 35 38 2 43 36 38 1 44 37 39 1 45 38 40 1 46 39 40 1 47 7 41 1 48 9 42 1 49 11 43 1 50 11 44 1 51 12 45 1 52 12 46 1 53 13 47 1 54 15 48 1 55 15 49 1 56 16 50 1 57 16 51 1 58 19 52 1 59 23 53 1 60 25 54 1 61 26 55 1 62 27 56 1 63 29 57 1 64 31 58 1 65 33 59 1 66 34 60 1 67 36 61 1 68 39 62 1 69 39 63 1 @SUBSTRUCTURE 1 noname 1