@MOLECULE 115869 62 65 1 SMALL USER_CHARGES @ATOM 1 F1 5.7099 2.0647 -2.2179 F 1 noname -0.1548 2 C1 6.1490 2.4801 -1.0659 C.2 1 noname 0.0791 3 C2 5.9198 3.8068 -0.6124 C.2 1 noname 0.0911 4 C3 6.8793 1.6353 -0.1992 C.2 1 noname 0.0264 5 C4 6.3743 4.3129 0.6534 C.2 1 noname 0.0791 6 C5 5.1791 4.6533 -1.5450 C.2 1 noname 0.0442 7 C6 7.3668 2.0745 1.0839 C.2 1 noname 0.0117 8 F2 6.1379 5.5414 1.0106 F 1 noname -0.1548 9 C7 7.0893 3.4281 1.5001 C.2 1 noname 0.0264 10 O1 5.3195 4.6607 -2.7871 O.2 1 noname -0.2892 11 N1 4.2490 5.4887 -0.7923 N.3 1 noname -0.0714 12 C8 8.1362 1.1830 1.9535 C.2 1 noname 0.0478 13 C9 3.3886 6.1117 -1.7613 C.3 1 noname 0.0158 14 N2 8.5488 1.6893 3.1722 N.2 1 noname -0.2213 15 C10 8.5139 -0.1841 1.6594 C.2 1 noname 0.0415 16 C11 2.5724 7.1560 -0.9910 C.3 1 noname 0.0114 17 C12 9.2726 0.9897 4.0918 C.2 1 noname 0.0456 18 C13 8.2218 -0.8281 0.5661 C.1 1 noname -0.0100 19 C14 9.2635 -0.8990 2.6209 C.2 1 noname 0.0371 20 N3 1.9166 8.1374 -1.8551 N.3 1 noname -0.2974 21 N4 9.6130 -0.2938 3.7914 N.2 1 noname -0.2301 22 C15 7.8922 -1.3052 -0.4804 C.1 1 noname -0.0269 23 C16 9.6619 -2.2795 2.3617 C.3 1 noname 0.0467 24 C17 0.8173 8.8266 -1.1119 C.3 1 noname 0.0219 25 C18 2.8954 8.9514 -2.6536 C.3 1 noname 0.0219 26 C19 7.4959 -1.7335 -1.6353 C.2 1 noname -0.0258 27 C20 9.0703 -3.1917 3.4381 C.3 1 noname -0.0597 28 C21 0.6304 10.3370 -1.4906 C.3 1 noname 0.0595 29 C22 3.0958 10.3944 -2.1125 C.3 1 noname 0.0595 30 C23 8.3081 -1.5291 -2.7888 C.2 1 noname 0.0129 31 C24 6.2442 -2.4107 -1.7623 C.2 1 noname -0.0243 32 O2 1.8479 11.0865 -1.8176 O.3 1 noname -0.3786 33 N5 7.8438 -2.0315 -3.9844 N.2 1 noname -0.2633 34 C25 5.7864 -2.9203 -3.0111 C.2 1 noname -0.0315 35 C26 6.6471 -2.7055 -4.1261 C.2 1 noname 0.0173 36 N6 6.2891 -3.1655 -5.3327 N.3 1 noname -0.1209 37 H1 7.0724 0.6148 -0.5301 H 1 noname 0.0660 38 H2 7.4260 3.7890 2.4720 H 1 noname 0.0660 39 H3 4.2084 5.6122 0.2093 H 1 noname 0.1313 40 H4 4.0397 6.6310 -2.4645 H 1 noname 0.0446 41 H5 2.7106 5.3360 -2.1171 H 1 noname 0.0446 42 H6 1.7580 6.6212 -0.5023 H 1 noname 0.0444 43 H7 3.2805 7.7325 -0.3957 H 1 noname 0.0444 44 H8 9.5698 1.4424 5.0377 H 1 noname 0.1061 45 H9 9.2024 -2.5507 1.4112 H 1 noname 0.0329 46 H10 10.7463 -2.3037 2.4693 H 1 noname 0.0329 47 H11 -0.0928 8.3123 -1.4207 H 1 noname 0.0454 48 H12 1.1293 8.8027 -0.0678 H 1 noname 0.0454 49 H13 3.8522 8.4420 -2.5388 H 1 noname 0.0454 50 H14 2.4461 9.0509 -3.6417 H 1 noname 0.0454 51 H15 9.3232 -2.8018 4.4240 H 1 noname 0.0234 52 H16 7.9864 -3.2273 3.3285 H 1 noname 0.0234 53 H17 9.4797 -4.1959 3.3285 H 1 noname 0.0234 54 H18 0.0551 10.3570 -2.4162 H 1 noname 0.0579 55 H19 0.2478 10.8361 -0.6003 H 1 noname 0.0579 56 H20 3.5974 10.3083 -1.1486 H 1 noname 0.0579 57 H21 3.5510 10.9766 -2.9136 H 1 noname 0.0579 58 H22 9.2613 -1.0014 -2.7573 H 1 noname 0.0853 59 H23 5.6193 -2.5428 -0.8791 H 1 noname 0.0637 60 H24 4.8348 -3.4430 -3.1076 H 1 noname 0.0656 61 H25 5.3157 -3.3388 -5.5387 H 1 noname 0.1257 62 H26 6.9928 -3.3388 -6.0362 H 1 noname 0.1257 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 3 23 19 23 1 24 19 21 1 25 20 24 1 26 20 25 1 27 22 26 1 28 23 27 1 29 24 28 1 30 25 29 1 31 26 30 2 32 26 31 1 33 28 32 1 34 29 32 1 35 30 33 1 36 31 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 9 38 1 42 11 39 1 43 13 40 1 44 13 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 27 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 34 60 1 64 36 61 1 65 36 62 1 @SUBSTRUCTURE 1 noname 1