@MOLECULE 125307 47 50 1 SMALL USER_CHARGES @ATOM 1 F1 1.9603 3.6246 -0.0681 F 1 noname -0.1637 2 C1 1.3340 2.4843 -0.0557 C.2 1 noname 0.0399 3 C2 2.0999 1.2763 -0.0834 C.2 1 noname 0.0042 4 C3 -0.0951 2.4830 -0.0150 C.2 1 noname 0.0042 5 C4 1.3927 0.0265 -0.0693 C.2 1 noname -0.0025 6 C5 -0.7762 1.2194 -0.0016 C.2 1 noname -0.0025 7 C6 -0.0567 -0.0313 -0.0282 C.2 1 noname -0.0215 8 C7 -0.7813 -1.2917 -0.0136 C.2 1 noname 0.0831 9 N1 -2.1523 -1.4001 0.0250 N.2 1 noname -0.2163 10 N2 -0.1007 -2.4700 -0.0387 N.2 1 noname -0.2416 11 C8 -2.8582 -2.5890 0.0394 C.2 1 noname 0.0789 12 C9 -0.6908 -3.6800 -0.0277 C.2 1 noname 0.0490 13 N3 -4.1956 -2.1874 0.0795 N.3 1 noname 0.0160 14 C10 -2.1078 -3.8286 0.0120 C.2 1 noname 0.0284 15 C11 -5.5330 -2.5400 0.1159 C.2 1 noname -0.0101 16 C12 -2.5282 -5.2081 0.0173 C.2 1 noname 0.0840 17 C13 -6.5042 -1.4764 0.1487 C.2 1 noname 0.0078 18 C14 -6.0481 -3.8620 0.1242 C.2 1 noname -0.0264 19 N4 -1.5913 -6.2285 -0.0143 N.2 1 noname -0.2145 20 N5 -3.8376 -5.5644 0.0530 N.2 1 noname -0.2360 21 N6 -7.8566 -1.8071 0.1857 N.2 1 noname -0.2277 22 C15 -7.4175 -4.2158 0.1616 C.2 1 noname 0.0028 23 C16 -1.9434 -7.5390 -0.0106 C.2 1 noname 0.0971 24 C17 -4.2194 -6.8731 0.0576 C.2 1 noname 0.0693 25 C18 -8.3199 -3.1180 0.1926 C.2 1 noname 0.0328 26 N7 -3.2705 -7.8418 0.0258 N.2 1 noname -0.2252 27 N8 -1.0147 -8.5045 -0.0417 N.3 1 noname -0.0771 28 C19 -5.6350 -7.2284 0.0962 C.3 1 noname 0.0696 29 O1 -9.6489 -3.3521 0.2294 O.3 1 noname -0.2487 30 C20 -10.1531 -3.4277 -1.0959 C.3 1 noname 0.0440 31 H1 3.1891 1.3072 -0.1143 H 1 noname 0.0653 32 H2 -0.6507 3.4206 0.0054 H 1 noname 0.0653 33 H3 1.9687 -0.8987 -0.0902 H 1 noname 0.0631 34 H4 -1.8657 1.2093 0.0294 H 1 noname 0.0631 35 H5 -0.0210 -4.5397 -0.0510 H 1 noname 0.0849 36 H6 -4.1954 -1.1774 0.0843 H 1 noname 0.1358 37 H7 -6.2167 -0.4250 0.1456 H 1 noname 0.0857 38 H8 -5.3270 -4.6791 0.0997 H 1 noname 0.0641 39 H9 -7.7513 -5.2535 0.1661 H 1 noname 0.0667 40 H10 -1.2950 -9.4747 -0.0535 H 1 noname 0.1273 41 H11 -0.0343 -8.2619 -0.0535 H 1 noname 0.1273 42 H12 -5.9609 -7.3101 1.1331 H 1 noname 0.0312 43 H13 -6.2171 -6.4569 -0.4078 H 1 noname 0.0312 44 H14 -5.7839 -8.1833 -0.4078 H 1 noname 0.0312 45 H15 -10.2626 -4.4733 -1.3839 H 1 noname 0.0535 46 H16 -11.1236 -2.9340 -1.1442 H 1 noname 0.0535 47 H17 -9.4600 -2.9340 -1.7771 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 20 24 2 26 21 25 2 27 22 25 1 28 23 26 2 29 23 27 1 30 24 28 1 31 24 26 1 32 25 29 1 33 29 30 1 34 3 31 1 35 4 32 1 36 5 33 1 37 6 34 1 38 12 35 1 39 13 36 1 40 17 37 1 41 18 38 1 42 22 39 1 43 27 40 1 44 27 41 1 45 28 42 1 46 28 43 1 47 28 44 1 48 30 45 1 49 30 46 1 50 30 47 1 @SUBSTRUCTURE 1 noname 1