@MOLECULE 50341211 46 50 1 SMALL USER_CHARGES @ATOM 1 F1 5.4571 -3.4065 1.8891 F 1 noname -0.1586 2 C1 4.4659 -2.6613 1.4955 C.2 1 noname 0.0600 3 C2 4.0939 -1.5189 2.2822 C.2 1 noname 0.0491 4 C3 3.7743 -3.0007 0.2899 C.2 1 noname 0.0100 5 C4 2.9937 -0.7002 1.8327 C.2 1 noname 0.0215 6 C5 4.8130 -1.1929 3.5102 C.3 1 noname 0.4189 7 C6 2.7226 -2.1390 -0.1579 C.2 1 noname -0.0101 8 C7 2.3015 -0.9486 0.5712 C.2 1 noname -0.0114 9 F2 6.1340 -0.9680 3.2202 F 1 noname -0.1660 10 F3 4.7102 -2.2382 4.3913 F 1 noname -0.1660 11 F4 4.2703 -0.0663 4.0723 F 1 noname -0.1660 12 N1 1.3736 0.0060 0.0382 N.3 1 noname -0.1150 13 C8 -0.0331 -0.1308 -0.1388 C.2 1 noname 0.0145 14 C9 1.9777 1.2454 -0.2159 C.2 1 noname 0.1014 15 C10 -0.8136 -1.3483 -0.2525 C.2 1 noname 0.0166 16 C11 -0.8129 1.0881 -0.2388 C.2 1 noname 0.0112 17 O1 3.2249 1.3063 -0.2726 O.2 1 noname -0.2762 18 C12 1.2312 2.4258 -0.4098 C.2 1 noname 0.0510 19 C13 -2.2587 -1.2949 -0.2958 C.2 1 noname 0.0411 20 C14 -0.2524 -2.6050 -0.4575 C.2 1 noname -0.0103 21 C15 -2.2162 1.1080 -0.2057 C.2 1 noname 0.0095 22 C16 -0.1719 2.3424 -0.3710 C.2 1 noname 0.0024 23 N2 -2.8724 -0.0830 -0.2105 N.2 1 noname -0.2435 24 C17 -3.1147 -2.4319 -0.4922 C.2 1 noname -0.0077 25 C18 -1.0145 -3.7579 -0.8047 C.2 1 noname -0.0321 26 C19 -2.4474 -3.6572 -0.7592 C.2 1 noname -0.0270 27 C20 -0.2862 -4.9231 -1.2883 C.2 1 noname -0.0131 28 C21 -0.8011 -6.2592 -1.2480 C.2 1 noname 0.0195 29 C22 1.0218 -4.8390 -1.8954 C.2 1 noname 0.0195 30 N3 -0.0821 -7.3257 -1.7222 N.2 1 noname -0.2336 31 N4 1.7036 -5.9241 -2.3559 N.2 1 noname -0.2336 32 C23 1.1595 -7.1717 -2.2659 C.2 1 noname 0.0804 33 N5 1.8397 -8.2381 -2.7083 N.3 1 noname -0.0809 34 H1 4.0421 -3.8943 -0.2739 H 1 noname 0.0653 35 H2 2.6764 0.1297 2.4641 H 1 noname 0.0646 36 H3 2.2227 -2.3996 -1.0908 H 1 noname 0.0640 37 H4 1.7272 3.3804 -0.5856 H 1 noname 0.0675 38 H5 0.8281 -2.6899 -0.3415 H 1 noname 0.0636 39 H6 -2.7884 2.0353 -0.1767 H 1 noname 0.0846 40 H7 -0.7651 3.2539 -0.4438 H 1 noname 0.0631 41 H8 -4.2017 -2.3689 -0.4418 H 1 noname 0.0645 42 H9 -3.0529 -4.5465 -0.9343 H 1 noname 0.0629 43 H10 -1.7874 -6.4746 -0.8369 H 1 noname 0.0847 44 H11 1.5333 -3.8840 -2.0153 H 1 noname 0.0847 45 H12 1.3586 -9.1104 -2.8750 H 1 noname 0.1273 46 H13 2.8335 -8.1696 -2.8750 H 1 noname 0.1273 @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 6 10 1 10 6 11 1 11 7 8 1 12 8 12 1 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 18 22 2 24 19 23 1 25 19 24 2 26 20 25 1 27 21 23 2 28 24 26 1 29 25 27 1 30 25 26 2 31 27 28 2 32 27 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 4 34 1 39 5 35 1 40 7 36 1 41 18 37 1 42 20 38 1 43 21 39 1 44 22 40 1 45 24 41 1 46 26 42 1 47 28 43 1 48 29 44 1 49 33 45 1 50 33 46 1 @SUBSTRUCTURE 1 noname 1