@MOLECULE 70298534 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 2.7058 -7.0080 0.7361 S.2 1 noname 0.1677 2 F1 -4.3990 -1.1516 2.0323 F 1 noname -0.1785 3 F2 -3.0421 -2.8021 2.7008 F 1 noname -0.1785 4 O1 -2.5770 -1.6832 0.7706 O.3 1 noname -0.2308 5 O2 3.4024 -6.6521 2.1383 O.2 1 noname -0.2881 6 O3 4.0778 -9.0517 -0.9377 O.3 1 noname -0.2573 7 O4 6.0815 -10.9188 -0.3599 O.3 1 noname -0.2645 8 N1 1.1468 -4.8026 1.2339 N.3 1 noname -0.0043 9 N2 0.6310 -5.8855 -0.6545 N.2 1 noname -0.2005 10 N3 2.9413 -10.3847 2.3045 N.2 1 noname -0.2531 11 C1 0.1167 -4.1698 0.6636 C.2 1 noname -0.0306 12 C2 1.4267 -5.8444 0.4315 C.2 1 noname -0.0011 13 C3 -0.2101 -4.8531 -0.5309 C.2 1 noname 0.0120 14 C4 1.9271 -8.6757 0.8985 C.3 1 noname 0.0591 15 C5 -0.6530 -3.0692 1.1366 C.2 1 noname 0.0068 16 C6 1.8043 -4.4501 2.4303 C.3 1 noname -0.0527 17 C7 -1.3268 -4.4792 -1.3311 C.2 1 noname 0.0023 18 C8 2.9913 -9.6307 1.1447 C.2 1 noname 0.0438 19 C9 -1.7942 -2.7023 0.3571 C.2 1 noname 0.0191 20 C10 -2.1241 -3.3929 -0.8526 C.2 1 noname -0.0043 21 C11 4.0415 -9.7829 0.1966 C.2 1 noname 0.0650 22 C12 5.0533 -10.7408 0.4965 C.2 1 noname 0.0467 23 C13 4.9883 -11.5157 1.6983 C.2 1 noname 0.0119 24 C14 3.9043 -11.3259 2.6147 C.2 1 noname -0.0058 25 C15 -3.6040 -2.1865 1.6122 C.3 1 noname 0.3496 26 C16 3.3832 -9.7403 -1.9672 C.3 1 noname 0.0425 27 C17 7.1422 -10.0398 -0.0153 C.3 1 noname 0.0424 28 H1 1.2378 -8.6742 1.7428 H 1 noname 0.0418 29 H2 1.4341 -8.8786 -0.0522 H 1 noname 0.0418 30 H3 -0.4028 -2.5676 1.9888 H 1 noname 0.0670 31 H4 1.0913 -4.4648 3.2547 H 1 noname 0.0436 32 H5 2.2256 -3.4496 2.3322 H 1 noname 0.0436 33 H6 2.6042 -5.1633 2.6291 H 1 noname 0.0436 34 H7 -1.5471 -4.9621 -2.2022 H 1 noname 0.0646 35 H8 -2.9451 -3.1040 -1.3844 H 1 noname 0.0650 36 H9 5.7139 -12.2030 1.9019 H 1 noname 0.0667 37 H10 3.8447 -11.8715 3.4745 H 1 noname 0.0840 38 H11 -4.2070 -2.9064 1.0589 H 1 noname 0.1388 39 H12 3.4125 -9.1499 -2.8830 H 1 noname 0.0535 40 H13 2.3467 -9.8934 -1.6666 H 1 noname 0.0535 41 H14 3.8572 -10.7061 -2.1421 H 1 noname 0.0535 42 H15 7.9724 -10.1835 -0.7068 H 1 noname 0.0535 43 H16 6.7937 -9.0088 -0.0753 H 1 noname 0.0535 44 H17 7.4746 -10.2524 1.0008 H 1 noname 0.0535 @BOND 1 1 5 2 2 1 12 1 3 1 14 1 4 2 25 1 5 3 25 1 6 4 19 1 7 4 25 1 8 6 21 1 9 6 26 1 10 7 22 1 11 7 27 1 12 8 11 1 13 8 12 1 14 8 16 1 15 9 12 2 16 9 13 1 17 10 18 2 18 10 24 1 19 11 13 2 20 11 15 1 21 13 17 1 22 14 18 1 23 14 28 1 24 14 29 1 25 15 19 2 26 15 30 1 27 16 31 1 28 16 32 1 29 16 33 1 30 17 20 2 31 17 34 1 32 18 21 1 33 19 20 1 34 20 35 1 35 21 22 2 36 22 23 1 37 23 24 2 38 23 36 1 39 24 37 1 40 25 38 1 41 26 39 1 42 26 40 1 43 26 41 1 44 27 42 1 45 27 43 1 46 27 44 1 @SUBSTRUCTURE 1 noname 1