@MOLECULE 178441 80 83 1 SMALL USER_CHARGES @ATOM 1 F1 6.1546 -1.9057 -0.8668 F 1 noname -0.1580 2 C1 4.9380 -1.9131 -1.3277 C.2 1 noname 0.0539 3 C2 4.5570 -2.7944 -2.3882 C.2 1 noname 0.0417 4 C3 3.9393 -1.0391 -0.7887 C.2 1 noname 0.0296 5 N1 5.4698 -3.6443 -2.8781 N.3 1 noname -0.1226 6 C4 3.2410 -2.8039 -2.9457 C.2 1 noname -0.0114 7 C5 2.5804 -1.0697 -1.2929 C.2 1 noname -0.0140 8 C6 5.0840 -4.8245 -3.3819 C.2 1 noname 0.0406 9 C7 2.2692 -1.9213 -2.3965 C.2 1 noname -0.0241 10 C8 1.5263 -0.2910 -0.6877 C.2 1 noname 0.0741 11 O1 5.9355 -5.6174 -3.8389 O.2 1 noname -0.2743 12 N2 3.7855 -5.1548 -3.3958 N.3 1 noname -0.0564 13 N3 1.9286 0.8726 -0.1676 N.2 1 noname -0.2345 14 C9 0.1359 -0.5739 -0.5312 C.2 1 noname 0.0432 15 C10 3.3795 -6.3967 -3.9259 C.3 1 noname 0.0324 16 C11 1.1571 1.7960 0.4390 C.2 1 noname 0.1043 17 C12 -0.4673 -1.8357 -1.0011 C.2 1 noname 0.0390 18 C13 -0.6873 0.3545 0.1760 C.2 1 noname 0.1078 19 C14 1.8583 -6.5229 -3.8218 C.3 1 noname 0.0722 20 N4 -0.1590 1.5318 0.6094 N.2 1 noname -0.2057 21 N5 1.7766 2.9192 0.8327 N.3 1 noname -0.0512 22 O2 -0.6779 -2.1292 -2.1977 O.2 1 noname -0.2882 23 N6 -0.7844 -2.6983 0.1504 N.3 1 noname -0.0590 24 O3 -2.0156 0.1122 0.4956 O.3 1 noname -0.2253 25 O4 1.4495 -7.7736 -4.3557 O.3 1 noname -0.3890 26 C15 1.4384 -6.4335 -2.3533 C.3 1 noname -0.0351 27 C16 1.1974 -5.3910 -4.6110 C.3 1 noname -0.0351 28 C17 1.7025 3.3294 2.2080 C.3 1 noname 0.0380 29 C18 2.6609 3.5657 -0.1042 C.3 1 noname 0.0299 30 C19 -2.0840 -2.3592 0.7707 C.3 1 noname 0.0355 31 C20 0.0571 -3.7320 0.6101 C.3 1 noname 0.0297 32 C21 -2.1457 -0.9678 1.4545 C.3 1 noname 0.0843 33 C22 3.0478 4.0037 2.7003 C.3 1 noname 0.0625 34 C23 1.3893 2.1161 3.0859 C.3 1 noname -0.0468 35 C24 4.1080 3.4349 0.4864 C.3 1 noname 0.0600 36 C25 1.0244 -3.1749 1.6564 C.3 1 noname 0.0595 37 C26 -3.4715 -0.8266 2.2049 C.3 1 noname -0.0342 38 C27 -0.9403 -0.8784 2.3926 C.3 1 noname -0.0342 39 O5 4.2449 3.6941 1.9231 O.3 1 noname -0.3783 40 O6 1.8719 -4.2160 2.1194 O.3 1 noname -0.3832 41 C28 2.7697 -3.6989 3.0905 C.3 1 noname 0.0356 42 H1 4.2144 -0.3481 0.0081 H 1 noname 0.0660 43 H2 6.4486 -3.3953 -2.8676 H 1 noname 0.1386 44 H3 2.9844 -3.4687 -3.7705 H 1 noname 0.0640 45 H4 1.2688 -1.8970 -2.8286 H 1 noname 0.0630 46 H5 3.1304 -4.4859 -3.0170 H 1 noname 0.1324 47 H6 3.6460 -6.3604 -4.9822 H 1 noname 0.0463 48 H7 3.8281 -7.1482 -3.2762 H 1 noname 0.0463 49 H8 1.2516 -8.3789 -3.6374 H 1 noname 0.2108 50 H9 1.3222 -7.4382 -1.9468 H 1 noname 0.0260 51 H10 2.2027 -5.8994 -1.7888 H 1 noname 0.0260 52 H11 0.4913 -5.8994 -2.2781 H 1 noname 0.0260 53 H12 0.7732 -4.6644 -3.9180 H 1 noname 0.0260 54 H13 1.9427 -4.9023 -5.2386 H 1 noname 0.0260 55 H14 0.4055 -5.7998 -5.2386 H 1 noname 0.0260 56 H15 0.8753 4.0391 2.2119 H 1 noname 0.0493 57 H16 2.6038 2.9827 -1.0235 H 1 noname 0.0459 58 H17 2.3780 4.6183 -0.1080 H 1 noname 0.0459 59 H18 -2.7857 -2.3255 -0.0627 H 1 noname 0.0465 60 H19 -2.2121 -3.0983 1.5616 H 1 noname 0.0465 61 H20 -0.6041 -4.4442 1.1038 H 1 noname 0.0459 62 H21 0.6376 -4.0397 -0.2596 H 1 noname 0.0459 63 H22 2.9289 5.0797 2.5726 H 1 noname 0.0582 64 H23 3.2669 3.5928 3.6858 H 1 noname 0.0582 65 H24 1.4623 2.3988 4.1360 H 1 noname 0.0247 66 H25 0.3795 1.7649 2.8735 H 1 noname 0.0247 67 H26 2.1029 1.3200 2.8735 H 1 noname 0.0247 68 H27 4.3962 2.3892 0.3792 H 1 noname 0.0580 69 H28 4.7080 4.2162 0.0199 H 1 noname 0.0580 70 H29 1.6836 -2.4620 1.1611 H 1 noname 0.0579 71 H30 0.4419 -2.8665 2.5245 H 1 noname 0.0579 72 H31 -3.2852 -0.8465 3.2787 H 1 noname 0.0260 73 H32 -3.9427 0.1186 1.9353 H 1 noname 0.0260 74 H33 -4.1312 -1.6514 1.9353 H 1 noname 0.0260 75 H34 -1.2824 -0.9038 3.4272 H 1 noname 0.0260 76 H35 -0.2741 -1.7214 2.2095 H 1 noname 0.0260 77 H36 -0.4057 0.0537 2.2095 H 1 noname 0.0260 78 H37 2.3904 -3.9174 4.0888 H 1 noname 0.0529 79 H38 3.7481 -4.1625 2.9641 H 1 noname 0.0529 80 H39 2.8598 -2.6200 2.9641 H 1 noname 0.0529 @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 19 26 1 28 19 27 1 29 28 21 1 30 21 29 1 31 23 30 1 32 23 31 1 33 24 32 1 34 28 33 1 35 28 34 1 36 29 35 1 37 30 32 1 38 31 36 1 39 32 37 1 40 32 38 1 41 33 39 1 42 35 39 1 43 36 40 1 44 40 41 1 45 4 42 1 46 5 43 1 47 6 44 1 48 9 45 1 49 12 46 1 50 15 47 1 51 15 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 31 61 1 65 31 62 1 66 33 63 1 67 33 64 1 68 34 65 1 69 34 66 1 70 34 67 1 71 35 68 1 72 35 69 1 73 36 70 1 74 36 71 1 75 37 72 1 76 37 73 1 77 37 74 1 78 38 75 1 79 38 76 1 80 38 77 1 81 41 78 1 82 41 79 1 83 41 80 1 @SUBSTRUCTURE 1 noname 1