@MOLECULE 178424 69 72 1 SMALL USER_CHARGES @ATOM 1 F1 6.1703 -1.8792 -0.8565 F 1 noname -0.1578 2 C1 4.9540 -1.8946 -1.3180 C.2 1 noname 0.0558 3 C2 4.5784 -2.7810 -2.3761 C.2 1 noname 0.0423 4 C3 3.9503 -1.0245 -0.7820 C.2 1 noname 0.0299 5 N1 5.4961 -3.6273 -2.8631 N.3 1 noname -0.0974 6 C4 3.2627 -2.7993 -2.9343 C.2 1 noname -0.0096 7 C5 2.5918 -1.0640 -1.2868 C.2 1 noname -0.0125 8 C6 5.1171 -4.8111 -3.3637 C.2 1 noname 0.1310 9 C7 2.2858 -1.9205 -2.3880 C.2 1 noname -0.0238 10 C8 1.5332 -0.2894 -0.6844 C.2 1 noname 0.0740 11 O1 5.9731 -5.6006 -3.8180 O.2 1 noname -0.2322 12 O2 3.8107 -5.1511 -3.3774 O.3 1 noname -0.1864 13 N2 1.9288 0.8779 -0.1674 N.2 1 noname -0.2344 14 C9 0.1443 -0.5794 -0.5278 C.2 1 noname 0.0432 15 C10 3.4090 -6.4055 -3.9079 C.3 1 noname 0.0809 16 C11 1.1520 1.7987 0.4361 C.2 1 noname 0.1043 17 C12 -0.4518 -1.8459 -0.9942 C.2 1 noname 0.0385 18 C13 -0.6843 0.3464 0.1764 C.2 1 noname 0.1077 19 C14 1.8884 -6.5398 -3.8042 C.3 1 noname 0.0673 20 N3 -0.1628 1.5279 0.6066 N.2 1 noname -0.2056 21 N4 1.7651 2.9265 0.8269 N.3 1 noname -0.0512 22 O3 -0.6601 -2.1440 -2.1902 O.2 1 noname -0.2883 23 N5 -0.7647 -2.7069 0.1596 N.3 1 noname -0.0608 24 O4 -2.0115 0.0978 0.4961 O.3 1 noname -0.2253 25 O5 1.4867 -7.7942 -4.3346 O.3 1 noname -0.3938 26 C15 1.6881 3.3402 2.2010 C.3 1 noname 0.0380 27 C16 2.6463 3.5751 -0.1115 C.3 1 noname 0.0299 28 C17 -2.0665 -2.3731 0.7783 C.3 1 noname 0.0353 29 C18 0.0822 -3.7347 0.6227 C.3 1 noname 0.0034 30 C19 -2.1361 -0.9801 1.4580 C.3 1 noname 0.0843 31 C20 3.0294 4.0234 2.6919 C.3 1 noname 0.0625 32 C21 1.3811 2.1278 3.0822 C.3 1 noname -0.0468 33 C22 4.0938 3.4540 0.4802 C.3 1 noname 0.0600 34 C23 1.0460 -3.1692 1.6679 C.3 1 noname -0.0519 35 C24 -3.4631 -0.8441 2.2074 C.3 1 noname -0.0342 36 C25 -0.9317 -0.8814 2.3964 C.3 1 noname -0.0342 37 O6 4.2286 3.7180 1.9162 O.3 1 noname -0.3783 38 H1 4.2212 -0.3297 0.0129 H 1 noname 0.0660 39 H2 6.4735 -3.3730 -2.8529 H 1 noname 0.1397 40 H3 3.0103 -3.4679 -3.7573 H 1 noname 0.0640 41 H4 1.2856 -1.9030 -2.8208 H 1 noname 0.0630 42 H5 3.6737 -6.3725 -4.9647 H 1 noname 0.0597 43 H6 3.8593 -7.1544 -3.2564 H 1 noname 0.0597 44 H7 1.6237 -6.5728 -2.7473 H 1 noname 0.0587 45 H8 1.4381 -5.7909 -4.4557 H 1 noname 0.0587 46 H9 1.2931 -8.3989 -3.6146 H 1 noname 0.2101 47 H10 0.8570 4.0455 2.2024 H 1 noname 0.0493 48 H11 2.5929 2.9892 -1.0291 H 1 noname 0.0459 49 H12 2.3576 4.6262 -0.1184 H 1 noname 0.0459 50 H13 -2.7680 -2.3457 -0.0555 H 1 noname 0.0465 51 H14 -2.1909 -3.1106 1.5712 H 1 noname 0.0465 52 H15 -0.5753 -4.4490 1.1181 H 1 noname 0.0433 53 H16 0.6648 -4.0417 -0.2459 H 1 noname 0.0433 54 H17 2.9046 5.0983 2.5611 H 1 noname 0.0582 55 H18 3.2502 3.6165 3.6787 H 1 noname 0.0582 56 H19 1.4534 2.4136 4.1316 H 1 noname 0.0247 57 H20 0.3728 1.7714 2.8714 H 1 noname 0.0247 58 H21 2.0983 1.3345 2.8714 H 1 noname 0.0247 59 H22 4.3878 2.4096 0.3762 H 1 noname 0.0580 60 H23 4.6897 4.2372 0.0117 H 1 noname 0.0580 61 H24 0.6693 -3.3902 2.6666 H 1 noname 0.0243 62 H25 2.0279 -3.6250 1.5408 H 1 noname 0.0243 63 H26 1.1272 -2.0897 1.5408 H 1 noname 0.0243 64 H27 -3.2775 -0.8631 3.2813 H 1 noname 0.0260 65 H28 -3.9378 0.0992 1.9373 H 1 noname 0.0260 66 H29 -4.1193 -1.6714 1.9373 H 1 noname 0.0260 67 H30 -1.2739 -0.9095 3.4309 H 1 noname 0.0260 68 H31 -0.2589 -1.7193 2.2135 H 1 noname 0.0260 69 H32 -0.4043 0.0547 2.2135 H 1 noname 0.0260 @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 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 2 23 17 23 1 24 18 24 1 25 18 20 1 26 19 25 1 27 26 21 1 28 21 27 1 29 23 28 1 30 23 29 1 31 24 30 1 32 26 31 1 33 26 32 1 34 27 33 1 35 28 30 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 4 38 1 42 5 39 1 43 6 40 1 44 9 41 1 45 15 42 1 46 15 43 1 47 19 44 1 48 19 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 34 61 1 65 34 62 1 66 34 63 1 67 35 64 1 68 35 65 1 69 35 66 1 70 36 67 1 71 36 68 1 72 36 69 1 @SUBSTRUCTURE 1 noname 1