@MOLECULE 50119609 42 45 1 SMALL USER_CHARGES @ATOM 1 F1 0.1860 5.7447 3.6760 F 1 noname -0.1465 2 C1 0.3740 4.9607 2.6550 C.2 1 noname 0.0784 3 C2 0.5147 5.4644 1.3301 C.2 1 noname 0.0791 4 C3 0.4518 3.5485 2.7919 C.2 1 noname 0.0232 5 O1 0.4613 6.7946 1.1059 O.3 1 noname -0.2346 6 N1 0.7039 4.6023 0.2839 N.2 1 noname -0.2145 7 C4 0.6743 2.6583 1.7018 C.2 1 noname 0.0044 8 C5 1.7677 7.3431 1.1992 C.3 1 noname 0.0441 9 C6 0.7824 3.2388 0.3992 C.2 1 noname 0.0029 10 N2 0.7762 1.3080 1.9322 N.3 1 noname 0.0211 11 C7 1.0638 0.4188 0.9412 C.2 1 noname 0.0712 12 N3 2.1670 0.5369 0.1812 N.2 1 noname -0.1926 13 C8 0.1652 -0.4909 0.3684 C.2 1 noname -0.0986 14 C9 1.9277 -0.2073 -0.9032 C.2 1 noname 0.0204 15 N4 0.7370 -0.8824 -0.7971 N.3 1 noname -0.1016 16 C10 -1.0908 -0.8636 0.8946 C.2 1 noname 0.0895 17 C11 2.7761 -0.3188 -2.0415 C.2 1 noname 0.0102 18 C12 0.2979 -1.7763 -1.7530 C.2 1 noname -0.0774 19 N5 -1.3056 -0.8236 2.2432 N.2 1 noname -0.2177 20 N6 -2.0868 -1.2732 0.0536 N.2 1 noname -0.2389 21 C13 2.3510 -1.2624 -3.0155 C.2 1 noname -0.0015 22 C14 1.1375 -2.0016 -2.8821 C.2 1 noname -0.0396 23 C15 -2.4895 -1.2555 2.7656 C.2 1 noname 0.0978 24 C16 -3.2784 -1.7074 0.5481 C.2 1 noname 0.0700 25 N7 -3.4602 -1.7140 1.9082 N.2 1 noname -0.2317 26 N8 -2.7013 -1.2331 4.0886 N.3 1 noname -0.0770 27 C17 -4.3395 -2.1563 -0.3487 C.3 1 noname 0.0698 28 H1 0.3343 3.1241 3.7890 H 1 noname 0.0672 29 H2 2.0397 7.4573 2.2485 H 1 noname 0.0535 30 H3 2.4777 6.6760 0.7103 H 1 noname 0.0535 31 H4 1.7886 8.3171 0.7103 H 1 noname 0.0535 32 H5 0.9241 2.6438 -0.5030 H 1 noname 0.0857 33 H6 0.6340 0.9547 2.8676 H 1 noname 0.1358 34 H7 3.6833 0.2739 -2.1586 H 1 noname 0.0659 35 H8 -0.6612 -2.2776 -1.6230 H 1 noname 0.0796 36 H9 2.9760 -1.4245 -3.8937 H 1 noname 0.0624 37 H10 0.8538 -2.7339 -3.6380 H 1 noname 0.0636 38 H11 -1.9175 -1.2246 4.7255 H 1 noname 0.1273 39 H12 -3.6448 -1.2246 4.4488 H 1 noname 0.1273 40 H13 -5.1849 -2.5140 0.2390 H 1 noname 0.0312 41 H14 -4.6596 -1.3254 -0.9774 H 1 noname 0.0312 42 H15 -3.9661 -2.9647 -0.9774 H 1 noname 0.0312 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 1 13 11 13 2 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 15 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 23 1 25 20 24 2 26 21 22 1 27 23 25 2 28 23 26 1 29 24 27 1 30 24 25 1 31 4 28 1 32 8 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 17 34 1 38 18 35 1 39 21 36 1 40 22 37 1 41 26 38 1 42 26 39 1 43 27 40 1 44 27 41 1 45 27 42 1 @SUBSTRUCTURE 1 noname 1