@MOLECULE DB00978 44 46 1 SMALL USER_CHARGES @ATOM 1 F1 2.1767 -0.0859 -1.4512 F 1 noname -0.1583 2 C1 1.4719 0.3446 -0.4554 C.2 1 noname 0.0358 3 C2 2.2217 1.1049 0.4986 C.2 1 noname 0.0825 4 C3 0.0769 0.0414 -0.2665 C.2 1 noname 0.0414 5 N1 3.5504 1.4401 0.2580 N.3 1 noname -0.0968 6 C4 1.5916 1.4776 1.7213 C.2 1 noname 0.0255 7 N2 -0.7647 -0.6078 -1.1816 N.3 1 noname 0.0563 8 C5 -0.4879 0.4483 1.0059 C.2 1 noname -0.0176 9 C6 3.9342 2.1967 -0.9298 C.3 1 noname 0.0185 10 C7 4.5710 1.0373 1.2001 C.3 1 noname 0.0159 11 F2 2.1895 2.1556 2.6606 F 1 noname -0.1614 12 C8 0.2585 1.1351 1.9843 C.2 1 noname 0.0286 13 C9 -2.0663 -0.8597 -0.8759 C.2 1 noname -0.0002 14 C10 -0.5988 -1.1278 -2.5167 C.3 1 noname -0.0300 15 C11 -1.8570 0.1576 1.3042 C.2 1 noname 0.0980 16 C12 5.0523 3.2487 -0.6712 C.3 1 noname 0.0172 17 C13 5.2242 2.3239 1.7812 C.3 1 noname 0.0087 18 C14 -2.6774 -0.4991 0.3490 C.2 1 noname 0.1015 19 C15 0.6113 -1.1369 -3.4728 C.3 1 noname -0.0613 20 O1 -2.3728 0.4503 2.4198 O.2 1 noname -0.2888 21 N3 5.2750 3.4655 0.7997 N.3 1 noname -0.3116 22 C16 6.3357 2.8003 -1.3946 C.3 1 noname -0.0485 23 C17 -4.0652 -0.7838 0.6130 C.2 1 noname 0.1174 24 O2 -4.7466 -0.0688 1.3884 O.2 1 noname -0.2535 25 O3 -4.7127 -1.8489 0.0846 O.3 1 noname -0.2151 26 H1 4.3477 1.4509 -1.6087 H 1 noname 0.0450 27 H2 3.0352 2.7471 -1.2071 H 1 noname 0.0450 28 H3 4.0462 0.5259 2.0070 H 1 noname 0.0448 29 H4 5.3225 0.5062 0.6160 H 1 noname 0.0448 30 H5 -0.1932 1.4003 2.9402 H 1 noname 0.0661 31 H6 -2.6441 -1.3722 -1.6450 H 1 noname 0.0635 32 H7 -0.7883 -2.1845 -2.3285 H 1 noname 0.0313 33 H8 -1.3402 -0.5264 -3.0428 H 1 noname 0.0313 34 H9 4.7560 4.2290 -1.0447 H 1 noname 0.0475 35 H10 4.5738 2.6653 2.5865 H 1 noname 0.0441 36 H11 6.2652 2.0765 1.9891 H 1 noname 0.0441 37 H12 1.5334 -1.1439 -2.8917 H 1 noname 0.0234 38 H13 0.5711 -2.0266 -4.1012 H 1 noname 0.0234 39 H14 0.5846 -0.2467 -4.1012 H 1 noname 0.0234 40 H15 5.4630 4.3991 1.1361 H 1 noname 0.1225 41 H16 7.0942 2.5353 -0.6580 H 1 noname 0.0247 42 H17 6.1171 1.9339 -2.0189 H 1 noname 0.0247 43 H18 6.7042 3.6143 -2.0189 H 1 noname 0.0247 44 H19 -5.0493 -2.4025 0.7930 H 1 noname 0.2216 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 2 12 7 13 1 13 7 14 1 14 8 15 1 15 8 12 1 16 9 16 1 17 10 17 1 18 13 18 2 19 14 19 1 20 15 20 2 21 15 18 1 22 16 21 1 23 16 22 1 24 17 21 1 25 18 23 1 26 23 24 2 27 23 25 1 28 9 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 19 37 1 40 19 38 1 41 19 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1