@MOLECULE 67286591 48 52 1 SMALL USER_CHARGES @ATOM 1 F1 1.0615 -0.8320 2.9801 F 1 noname -0.1488 2 F2 0.4192 4.4865 9.1856 F 1 noname -0.1621 3 O1 3.5182 -1.0890 -1.1119 O.3 1 noname -0.2175 4 O2 2.0276 -2.0473 -2.5019 O.2 1 noname -0.2542 5 N1 1.5008 1.1378 0.9751 N.3 1 noname -0.0857 6 N2 1.6601 2.7105 2.6939 N.2 1 noname -0.2141 7 N3 1.1632 2.1424 4.9160 N.2 1 noname -0.2384 8 N4 3.3652 6.0351 4.8652 N.3 1 noname -0.0069 9 N5 2.8602 6.3342 7.2667 N.2 1 noname -0.2334 10 C1 -0.6452 -0.0634 0.5452 C.3 1 noname -0.0247 11 C2 -0.1716 -0.3562 -2.0442 C.3 1 noname -0.0276 12 C3 0.9256 -0.0087 0.2993 C.3 1 noname 0.0281 13 C4 1.2040 -0.1115 -1.2782 C.3 1 noname 0.0637 14 C5 -1.1697 -1.4657 0.0639 C.3 1 noname -0.0486 15 C6 -1.3596 1.0847 -0.2620 C.3 1 noname -0.0486 16 C7 -0.9147 -1.6312 -1.4765 C.3 1 noname -0.0493 17 C8 -1.0861 0.9036 -1.7976 C.3 1 noname -0.0493 18 C9 2.2906 -1.1522 -1.6701 C.2 1 noname 0.1373 19 C10 1.4561 1.4124 2.3238 C.2 1 noname 0.0907 20 C11 1.1632 0.4223 3.3101 C.2 1 noname 0.0617 21 C12 1.5221 3.0935 4.0012 C.2 1 noname 0.0644 22 C13 0.9870 0.8274 4.6420 C.2 1 noname 0.0626 23 C14 1.9343 4.3359 4.5019 C.2 1 noname 0.0040 24 C15 1.7368 4.7876 5.8034 C.2 1 noname 0.0072 25 C16 2.9329 5.1479 3.9362 C.2 1 noname -0.0699 26 C17 2.6738 5.8176 5.9947 C.2 1 noname 0.0646 27 C18 0.9411 4.3116 6.8829 C.2 1 noname 0.0249 28 C19 1.1426 4.8745 8.1763 C.2 1 noname 0.0268 29 C20 2.1434 5.8638 8.3461 C.2 1 noname 0.0486 30 H1 -0.9074 0.0503 1.5938 H 1 noname 0.0319 31 H2 -0.0390 -0.4706 -3.1232 H 1 noname 0.0311 32 H3 1.3795 -0.8700 0.8027 H 1 noname 0.0480 33 H4 1.6310 0.8288 -1.6424 H 1 noname 0.0428 34 H5 -2.2380 -1.5429 0.2656 H 1 noname 0.0270 35 H6 -0.6284 -2.2288 0.6231 H 1 noname 0.0270 36 H7 -2.4330 1.0452 -0.0769 H 1 noname 0.0270 37 H8 -0.9509 2.0341 0.0841 H 1 noname 0.0270 38 H9 -1.8674 -1.7557 -1.9912 H 1 noname 0.0270 39 H10 -0.3232 -2.5322 -1.6393 H 1 noname 0.0270 40 H11 -2.0326 0.7738 -2.3224 H 1 noname 0.0270 41 H12 -0.6147 1.8080 -2.1824 H 1 noname 0.0270 42 H13 1.2984 1.9435 0.4743 H 1 noname 0.1300 43 H14 4.0413 -1.9079 -0.9844 H 1 noname 0.2213 44 H15 0.7371 0.1606 5.3723 H 1 noname 0.0872 45 H16 3.2775 5.0800 2.9785 H 1 noname 0.0797 46 H17 4.0522 6.7077 4.7365 H 1 noname 0.1537 47 H18 0.2423 3.5837 6.7342 H 1 noname 0.0661 48 H19 2.3354 6.2318 9.2778 H 1 noname 0.0871 @BOND 1 1 20 1 2 2 28 1 3 3 18 1 4 3 43 1 5 4 18 2 6 12 5 1 7 5 19 1 8 5 42 1 9 6 19 2 10 6 21 1 11 7 21 2 12 7 22 1 13 8 25 1 14 8 26 1 15 8 46 1 16 9 26 1 17 9 29 2 18 10 12 1 19 10 14 1 20 10 15 1 21 10 30 1 22 11 13 1 23 11 16 1 24 11 17 1 25 11 31 1 26 12 13 1 27 12 32 1 28 13 18 1 29 13 33 1 30 14 16 1 31 14 34 1 32 14 35 1 33 15 17 1 34 15 36 1 35 15 37 1 36 16 38 1 37 16 39 1 38 17 40 1 39 17 41 1 40 19 20 1 41 20 22 2 42 21 23 1 43 22 44 1 44 23 24 1 45 23 25 2 46 24 26 2 47 24 27 1 48 25 45 1 49 27 28 2 50 27 47 1 51 28 29 1 52 29 48 1 @SUBSTRUCTURE 1 noname 1