@MOLECULE 125468 46 48 1 SMALL USER_CHARGES @ATOM 1 F1 4.2931 4.8668 -3.5929 F 1 noname -0.1688 2 C1 2.9893 4.5438 -3.3184 C.3 1 noname 0.4074 3 F2 2.4197 5.5403 -2.5686 F 1 noname -0.1688 4 F3 2.2964 4.4027 -4.4930 F 1 noname -0.1688 5 C2 2.9431 3.2286 -2.5380 C.3 1 noname 0.1283 6 N1 3.5505 2.1659 -3.3375 N.3 1 noname -0.3164 7 C3 1.5547 2.8845 -2.2457 C.2 1 noname -0.0248 8 C4 0.9231 3.3214 -1.0673 C.2 1 noname 0.0205 9 C5 0.7909 2.1020 -3.1302 C.2 1 noname 0.0061 10 N2 -0.3741 2.9783 -0.8324 N.2 1 noname -0.2447 11 C6 -0.5806 1.7331 -2.8927 C.2 1 noname 0.0140 12 C7 -1.1751 2.2186 -1.6525 C.2 1 noname 0.0635 13 C8 -1.1232 0.9318 -3.9532 C.2 1 noname 0.0827 14 N3 -2.3819 2.1727 -0.9526 N.3 1 noname 0.0131 15 N4 -2.4060 0.4772 -3.9242 N.2 1 noname -0.2171 16 N5 -0.3541 0.5880 -5.0567 N.2 1 noname -0.2385 17 C9 -3.6713 1.7299 -0.8984 C.2 1 noname -0.0101 18 C10 -2.9207 -0.2833 -4.9310 C.2 1 noname 0.0964 19 C11 -0.8388 -0.1683 -6.0755 C.2 1 noname 0.0686 20 C12 -4.4522 2.0954 0.2508 C.2 1 noname 0.0077 21 C13 -4.3216 0.9351 -1.8779 C.2 1 noname -0.0265 22 N6 -2.1263 -0.5903 -5.9859 N.2 1 noname -0.2274 23 N7 -4.1868 -0.7190 -4.8795 N.3 1 noname -0.0771 24 C14 -0.0066 -0.5145 -7.2240 C.3 1 noname 0.0696 25 N8 -5.7695 1.6605 0.3370 N.2 1 noname -0.2277 26 C15 -5.6682 0.4886 -1.7933 C.2 1 noname 0.0028 27 C16 -6.3800 0.8866 -0.6315 C.2 1 noname 0.0326 28 O1 -7.6652 0.5055 -0.4712 O.3 1 noname -0.2487 29 C17 -7.7084 -0.7372 0.2145 C.3 1 noname 0.0440 30 H1 3.4824 3.2957 -1.5931 H 1 noname 0.0609 31 H2 3.0010 1.3648 -3.6137 H 1 noname 0.1193 32 H3 4.5197 2.2329 -3.6137 H 1 noname 0.1193 33 H4 1.4439 3.9315 -0.3293 H 1 noname 0.0843 34 H5 1.2848 1.7659 -4.0419 H 1 noname 0.0635 35 H6 -2.2725 2.6984 -0.0972 H 1 noname 0.1358 36 H7 -4.0446 2.7035 1.0584 H 1 noname 0.0857 37 H8 -3.7460 0.6472 -2.7576 H 1 noname 0.0641 38 H9 -4.9486 -0.0562 -4.8600 H 1 noname 0.1273 39 H10 -4.3793 -1.7103 -4.8600 H 1 noname 0.1273 40 H11 0.0575 -1.5990 -7.3125 H 1 noname 0.0312 41 H12 -0.4486 -0.1015 -8.1307 H 1 noname 0.0312 42 H13 0.9927 -0.1015 -7.0863 H 1 noname 0.0312 43 H14 -6.1267 -0.1216 -2.5716 H 1 noname 0.0667 44 H15 -7.7022 -0.5592 1.2898 H 1 noname 0.0535 45 H16 -8.6176 -1.2722 -0.0600 H 1 noname 0.0535 46 H17 -6.8387 -1.3341 -0.0600 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 2 1 5 5 6 1 6 5 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 13 1 13 11 12 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 2 20 17 20 2 21 17 21 1 22 18 22 2 23 18 23 1 24 19 24 1 25 19 22 1 26 20 25 1 27 21 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 28 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 8 33 1 36 9 34 1 37 14 35 1 38 20 36 1 39 21 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 45 26 43 1 46 29 44 1 47 29 45 1 48 29 46 1 @SUBSTRUCTURE 1 noname 1