@MOLECULE 649735-46-6 46 49 1 SMALL USER_CHARGES @ATOM 1 C1 -4.2538 3.1412 8.5955 C.3 1 noname 0.0052 2 C2 -3.0763 3.0100 7.7246 C.2 1 noname -0.1154 3 C3 -2.2503 4.0393 7.2575 C.2 1 noname -0.0346 4 C4 -1.2608 3.4422 6.4808 C.2 1 noname 0.0106 5 C5 -1.5222 2.0745 6.4976 C.2 1 noname -0.0872 6 N1 -2.6038 1.8410 7.2543 N.3 1 noname -0.0818 7 C6 -0.7122 1.1699 5.8019 C.2 1 noname -0.0347 8 C7 0.3811 1.6802 5.0741 C.2 1 noname 0.0082 9 C8 0.6694 3.0679 5.0410 C.2 1 noname 0.0651 10 C9 -0.1594 3.9611 5.7719 C.2 1 noname 0.0783 11 F1 0.0903 5.2389 5.7971 F 1 noname -0.1494 12 O1 1.7695 3.5081 4.3356 O.3 1 noname -0.1567 13 C10 1.4263 3.9312 3.0790 C.2 1 noname 0.0964 14 N2 0.9250 5.1872 2.9118 N.2 1 noname -0.1477 15 C11 0.4962 5.6466 1.7065 C.2 1 noname 0.0879 16 N3 0.5431 4.8156 0.6320 N.2 1 noname -0.2448 17 N4 1.0327 3.6081 0.7620 N.3 1 noname 0.0120 18 C12 1.5372 3.1266 1.9217 C.2 1 noname -0.0361 19 C13 2.0659 1.8529 1.6762 C.2 1 noname 0.0533 20 C14 1.7025 1.5331 0.3666 C.2 1 noname 0.0391 21 C15 1.1064 2.6622 -0.1867 C.2 1 noname -0.0408 22 O2 1.8988 0.3282 -0.2543 O.3 1 noname -0.2634 23 C16 0.7623 -0.5533 -0.0945 C.3 1 noname 0.0791 24 C17 1.0901 -1.9659 -0.6410 C.3 1 noname 0.0752 25 C18 -0.1096 -2.9397 -0.5406 C.3 1 noname -0.0367 26 O3 2.1861 -2.5234 0.0826 O.3 1 noname -0.3909 27 C19 2.8910 0.9904 2.5425 C.3 1 noname 0.0293 28 H1 -3.9399 3.1063 9.6387 H 1 noname 0.0293 29 H2 -4.7487 4.0919 8.3966 H 1 noname 0.0293 30 H3 -4.9458 2.3228 8.3966 H 1 noname 0.0293 31 H4 -2.3575 5.1049 7.4604 H 1 noname 0.0646 32 H5 -2.9992 0.9305 7.4403 H 1 noname 0.1524 33 H6 -0.9260 0.1013 5.8262 H 1 noname 0.0643 34 H7 1.0175 0.9865 4.5247 H 1 noname 0.0652 35 H8 0.1209 6.6648 1.6033 H 1 noname 0.1080 36 H9 0.7507 2.7868 -1.2094 H 1 noname 0.0841 37 H10 0.6135 -0.6396 0.9818 H 1 noname 0.0599 38 H11 -0.0222 -0.1285 -0.7208 H 1 noname 0.0599 39 H12 1.4164 -1.8760 -1.6771 H 1 noname 0.0621 40 H13 -0.3394 -3.1263 0.5085 H 1 noname 0.0257 41 H14 -0.9779 -2.4983 -1.0298 H 1 noname 0.0257 42 H15 0.1440 -3.8802 -1.0298 H 1 noname 0.0257 43 H16 2.0228 -2.4403 1.0250 H 1 noname 0.2105 44 H17 2.6770 1.2141 3.5876 H 1 noname 0.0281 45 H18 2.6599 -0.0554 2.3401 H 1 noname 0.0281 46 H19 3.9460 1.1751 2.3401 H 1 noname 0.0281 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 2 6 1 7 5 7 1 8 7 8 2 9 8 9 1 10 9 10 2 11 4 10 1 12 10 11 1 13 9 12 1 14 12 13 1 15 13 14 2 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 1 20 13 18 1 21 18 19 2 22 19 20 1 23 20 21 2 24 17 21 1 25 20 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 24 26 1 30 19 27 1 31 1 28 1 32 1 29 1 33 1 30 1 34 3 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 15 35 1 39 21 36 1 40 23 37 1 41 23 38 1 42 24 39 1 43 25 40 1 44 25 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1