@MOLECULE 116072 65 68 1 SMALL USER_CHARGES @ATOM 1 F1 3.0374 -1.2296 3.0416 F 1 noname -0.1548 2 C1 1.7894 -0.8699 3.1174 C.2 1 noname 0.0796 3 C2 1.2807 -0.1915 4.2666 C.2 1 noname 0.0913 4 C3 0.8771 -1.1367 2.0588 C.2 1 noname 0.0265 5 C4 -0.0805 0.2051 4.4279 C.2 1 noname 0.0796 6 C5 2.2066 0.2429 5.3275 C.2 1 noname 0.0481 7 C6 -0.5025 -0.7436 2.1576 C.2 1 noname 0.0121 8 F2 -0.4896 0.7929 5.5140 F 1 noname -0.1548 9 C7 -0.9706 -0.0675 3.3559 C.2 1 noname 0.0265 10 O1 2.3765 -0.4422 6.3591 O.2 1 noname -0.2877 11 N1 2.9339 1.5299 5.1260 N.3 1 noname -0.0604 12 C8 -1.4403 -1.0163 1.0864 C.2 1 noname 0.0478 13 C9 3.5351 1.9506 6.4238 C.3 1 noname 0.0189 14 C10 2.2898 2.6101 4.2770 C.3 1 noname 0.0189 15 N2 -2.4996 -0.1395 1.0155 N.2 1 noname -0.2213 16 C11 -1.3843 -2.1052 0.1398 C.2 1 noname 0.0415 17 C12 2.6230 2.9117 7.2558 C.3 1 noname 0.0116 18 C13 1.7977 3.8803 5.0275 C.3 1 noname 0.0116 19 C14 -3.5321 -0.2428 0.1313 C.2 1 noname 0.0456 20 C15 -0.4650 -3.0530 0.0158 C.1 1 noname -0.0099 21 C16 -2.4640 -2.1939 -0.7603 C.2 1 noname 0.0371 22 N3 1.5528 3.6083 6.4696 N.3 1 noname -0.2996 23 N4 -3.4828 -1.2902 -0.7404 N.2 1 noname -0.2300 24 C17 0.3550 -3.9269 -0.1283 C.1 1 noname -0.0268 25 C18 -2.4916 -3.2790 -1.7367 C.3 1 noname 0.0467 26 C19 1.1837 4.8517 7.1443 C.3 1 noname 0.0114 27 C20 1.2700 -4.8829 -0.2731 C.2 1 noname -0.0250 28 C21 -3.7472 -4.1266 -1.5218 C.3 1 noname -0.0597 29 C22 0.6618 4.5353 8.5472 C.3 1 noname 0.0478 30 C23 2.4915 -4.8224 0.4685 C.2 1 noname 0.0133 31 C24 1.0599 -5.9892 -1.1630 C.2 1 noname -0.0239 32 C25 0.3180 5.6936 9.1757 C.1 1 noname 0.0616 33 N5 3.4054 -5.8419 0.2822 N.2 1 noname -0.2618 34 C26 2.0180 -7.0307 -1.3393 C.2 1 noname -0.0301 35 N6 0.0282 6.6700 9.7055 N.1 1 noname -0.1962 36 C27 3.2105 -6.9094 -0.5723 C.2 1 noname 0.0185 37 N7 4.1611 -7.8475 -0.6810 N.3 1 noname -0.1129 38 C28 5.3577 -7.2540 -1.1327 C.3 1 noname -0.0101 39 H1 1.2379 -1.6462 1.1653 H 1 noname 0.0660 40 H2 -2.0113 0.2418 3.4526 H 1 noname 0.0660 41 H3 3.6316 1.0307 7.0004 H 1 noname 0.0449 42 H4 4.4245 2.5186 6.1508 H 1 noname 0.0449 43 H5 3.0826 2.9488 3.6101 H 1 noname 0.0449 44 H6 1.3944 2.1434 3.8663 H 1 noname 0.0449 45 H7 2.0826 2.2855 7.9657 H 1 noname 0.0444 46 H8 3.2681 3.7128 7.6166 H 1 noname 0.0444 47 H9 2.6130 4.6033 5.0023 H 1 noname 0.0444 48 H10 0.8247 4.1414 4.6115 H 1 noname 0.0444 49 H11 -4.3534 0.4738 0.1218 H 1 noname 0.1061 50 H12 -2.5796 -2.8018 -2.7128 H 1 noname 0.0329 51 H13 -1.6288 -3.9061 -1.5125 H 1 noname 0.0329 52 H14 2.1084 5.4177 7.2574 H 1 noname 0.0441 53 H15 0.3556 5.2695 6.5718 H 1 noname 0.0441 54 H16 -3.9257 -4.2471 -0.4533 H 1 noname 0.0234 55 H17 -4.6031 -3.6306 -1.9795 H 1 noname 0.0234 56 H18 -3.6072 -5.1058 -1.9795 H 1 noname 0.0234 57 H19 -0.2726 3.9813 8.4564 H 1 noname 0.0437 58 H20 1.4802 4.1296 9.1420 H 1 noname 0.0437 59 H21 2.7216 -4.0142 1.1627 H 1 noname 0.0853 60 H22 0.1307 -6.0407 -1.7306 H 1 noname 0.0637 61 H23 1.8493 -7.8669 -2.0178 H 1 noname 0.0656 62 H24 4.0048 -8.8213 -0.4629 H 1 noname 0.1292 63 H25 5.9610 -6.9548 -0.2756 H 1 noname 0.0396 64 H26 5.9141 -7.9715 -1.7358 H 1 noname 0.0396 65 H27 5.1231 -6.3769 -1.7358 H 1 noname 0.0396 @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 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 29 32 1 35 30 33 1 36 31 34 2 37 32 35 3 38 33 36 2 39 34 36 1 40 36 37 1 41 37 38 1 42 4 39 1 43 9 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 31 60 1 64 34 61 1 65 37 62 1 66 38 63 1 67 38 64 1 68 38 65 1 @SUBSTRUCTURE 1 noname 1