@MOLECULE 178375 71 75 1 SMALL USER_CHARGES @ATOM 1 F1 6.0548 -1.9177 -1.1268 F 1 noname -0.1579 2 C1 4.8203 -1.9228 -1.5373 C.2 1 noname 0.0542 3 C2 4.3760 -2.8569 -2.5254 C.2 1 noname 0.0417 4 C3 3.8646 -0.9933 -1.0134 C.2 1 noname 0.0296 5 N1 5.2485 -3.7573 -2.9984 N.3 1 noname -0.1106 6 C4 3.0380 -2.8676 -3.0281 C.2 1 noname -0.0111 7 C5 2.4855 -1.0207 -1.4599 C.2 1 noname -0.0137 8 C6 6.2444 -4.1992 -2.2183 C.2 1 noname 0.1283 9 C7 2.1098 -1.9295 -2.4956 C.2 1 noname -0.0241 10 C8 1.4751 -0.1809 -0.8619 C.2 1 noname 0.0740 11 O1 6.3595 -3.7715 -1.0494 O.2 1 noname -0.2528 12 N2 7.1168 -5.0996 -2.6913 N.3 1 noname -0.0920 13 N3 1.9245 1.0017 -0.4308 N.2 1 noname -0.2345 14 C9 0.0865 -0.4192 -0.6327 C.2 1 noname 0.0432 15 C10 8.1127 -5.5415 -1.9112 C.2 1 noname 0.0716 16 C11 1.1997 1.9789 0.1483 C.2 1 noname 0.1043 17 C12 -0.5637 -1.6918 -0.9995 C.2 1 noname 0.0385 18 C13 -0.6857 0.5703 0.0486 C.2 1 noname 0.1077 19 N4 8.9852 -6.4419 -2.3841 N.2 1 noname -0.2115 20 C14 8.2407 -5.0659 -0.6113 C.2 1 noname 0.0554 21 N5 -0.1138 1.7583 0.3873 N.2 1 noname -0.2057 22 N6 1.8599 3.1082 0.4471 N.3 1 noname -0.0512 23 O2 -0.8303 -2.0519 -2.1664 O.2 1 noname -0.2883 24 N7 -0.8519 -2.4750 0.2147 N.3 1 noname -0.0608 25 O3 -2.0047 0.3809 0.4356 O.3 1 noname -0.2253 26 C15 9.9811 -6.8838 -1.6040 C.2 1 noname 0.0375 27 N8 9.2366 -5.5078 0.1688 N.2 1 noname -0.2282 28 C16 1.8522 3.6026 1.7964 C.3 1 noname 0.0380 29 C17 2.7187 3.6747 -0.5626 C.3 1 noname 0.0299 30 C18 -2.1167 -2.0669 0.8646 C.3 1 noname 0.0353 31 C19 -0.0153 -3.4996 0.7029 C.3 1 noname 0.0034 32 C20 -2.1189 -0.6356 1.4634 C.3 1 noname 0.0843 33 C21 10.1091 -6.4082 -0.3042 C.2 1 noname 0.0272 34 C22 3.2315 4.2719 2.1919 C.3 1 noname 0.0625 35 C23 1.5487 2.4527 2.7591 C.3 1 noname -0.0468 36 C24 4.1858 3.5441 -0.0235 C.3 1 noname 0.0600 37 C25 1.0069 -2.9044 1.6733 C.3 1 noname -0.0519 38 C26 -3.4089 -0.4164 2.2563 C.3 1 noname -0.0342 39 C27 -0.8739 -0.5195 2.3452 C.3 1 noname -0.0342 40 O4 4.3880 3.8862 1.3879 O.3 1 noname -0.3783 41 H1 4.1879 -0.2624 -0.2722 H 1 noname 0.0660 42 H2 5.1555 -4.1029 -3.9429 H 1 noname 0.1386 43 H3 2.7327 -3.5745 -3.7995 H 1 noname 0.0640 44 H4 1.0931 -1.9067 -2.8880 H 1 noname 0.0630 45 H5 7.0238 -5.4452 -3.6357 H 1 noname 0.1401 46 H6 7.5480 -4.3336 -0.1965 H 1 noname 0.0873 47 H7 10.6737 -7.6161 -2.0188 H 1 noname 0.0856 48 H8 1.0419 4.3316 1.7899 H 1 noname 0.0493 49 H9 2.6105 3.0388 -1.4412 H 1 noname 0.0459 50 H10 2.4594 4.7319 -0.6197 H 1 noname 0.0459 51 H11 -2.8515 -2.0663 0.0595 H 1 noname 0.0465 52 H12 -2.2283 -2.7534 1.7038 H 1 noname 0.0465 53 H13 -0.6711 -4.1640 1.2655 H 1 noname 0.0433 54 H14 0.5216 -3.8737 -0.1688 H 1 noname 0.0433 55 H15 10.9076 -6.7472 0.3557 H 1 noname 0.0855 56 H16 3.1313 5.3408 2.0032 H 1 noname 0.0582 57 H17 3.4821 3.9160 3.1913 H 1 noname 0.0582 58 H18 1.6417 2.8049 3.7864 H 1 noname 0.0247 59 H19 0.5336 2.0942 2.5883 H 1 noname 0.0247 60 H20 2.2547 1.6400 2.5883 H 1 noname 0.0247 61 H21 4.4459 2.4870 -0.0777 H 1 noname 0.0580 62 H22 4.7832 4.2806 -0.5609 H 1 noname 0.0580 63 H23 0.6864 -3.0910 2.6983 H 1 noname 0.0243 64 H24 1.9791 -3.3681 1.5066 H 1 noname 0.0243 65 H25 1.0834 -1.8299 1.5066 H 1 noname 0.0243 66 H26 -3.1902 -0.4536 3.3235 H 1 noname 0.0260 67 H27 -3.8287 0.5576 2.0052 H 1 noname 0.0260 68 H28 -4.1268 -1.1972 2.0052 H 1 noname 0.0260 69 H29 -1.1679 -0.5469 3.3944 H 1 noname 0.0260 70 H30 -0.2008 -1.3506 2.1346 H 1 noname 0.0260 71 H31 -0.3660 0.4217 2.1346 H 1 noname 0.0260 @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 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 28 22 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 34 40 1 44 36 40 1 45 4 41 1 46 5 42 1 47 6 43 1 48 9 44 1 49 12 45 1 50 20 46 1 51 26 47 1 52 28 48 1 53 29 49 1 54 29 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 33 55 1 60 34 56 1 61 34 57 1 62 35 58 1 63 35 59 1 64 35 60 1 65 36 61 1 66 36 62 1 67 37 63 1 68 37 64 1 69 37 65 1 70 38 66 1 71 38 67 1 72 38 68 1 73 39 69 1 74 39 70 1 75 39 71 1 @SUBSTRUCTURE 1 noname 1