@MOLECULE 172223 73 77 1 SMALL USER_CHARGES @ATOM 1 F1 5.8942 8.1694 0.9181 F 1 noname -0.1570 2 C1 5.4368 8.9143 1.8817 C.2 1 noname 0.0637 3 C2 4.1108 9.4592 1.8438 C.2 1 noname 0.0393 4 C3 6.2282 9.2258 3.0207 C.2 1 noname 0.0195 5 C4 3.1314 9.1148 0.8029 C.2 1 noname 0.0311 6 C5 3.6013 10.3525 2.8306 C.2 1 noname -0.0003 7 C6 5.7294 10.0668 4.1007 C.2 1 noname -0.0104 8 O1 2.2950 9.9567 0.4104 O.2 1 noname -0.2914 9 N1 3.1560 7.7617 0.2337 N.3 1 noname -0.0634 10 C7 4.4196 10.6448 3.9539 C.2 1 noname -0.0350 11 C8 6.4800 10.3243 5.3312 C.2 1 noname -0.0052 12 C9 2.2961 7.6562 -0.9547 C.3 1 noname 0.0190 13 C10 3.2696 6.5177 1.0490 C.3 1 noname 0.0190 14 C11 6.3408 11.4638 6.2223 C.2 1 noname 0.0144 15 C12 7.4565 9.3221 5.6893 C.2 1 noname -0.0206 16 C13 3.1889 6.8576 -1.9260 C.3 1 noname 0.0119 17 C14 4.2212 5.6221 0.2083 C.3 1 noname 0.0119 18 C15 5.4893 12.4567 6.1291 C.1 1 noname -0.0194 19 C16 7.1832 11.6149 7.3568 C.2 1 noname 0.0216 20 C17 8.2688 9.4953 6.8201 C.2 1 noname -0.0093 21 N2 4.0168 5.7336 -1.2973 N.3 1 noname -0.2975 22 C18 4.7273 13.3829 6.0952 C.1 1 noname -0.0286 23 N3 8.0991 10.6189 7.5763 N.2 1 noname -0.2584 24 C19 7.0786 12.7708 8.2426 C.3 1 noname 0.0440 25 C20 5.3397 5.5923 -1.9924 C.3 1 noname 0.0141 26 C21 3.8807 14.4154 6.0408 C.2 1 noname -0.0250 27 C22 6.7430 12.2993 9.6589 C.3 1 noname -0.0597 28 C23 5.1822 5.1356 -3.4939 C.3 1 noname -0.0138 29 C24 6.3260 6.8232 -1.8197 C.3 1 noname -0.0138 30 C25 3.4228 14.9101 4.7802 C.2 1 noname 0.0132 31 C26 3.3811 15.0730 7.2211 C.2 1 noname -0.0240 32 C27 6.5645 4.9305 -4.1659 C.3 1 noname 0.0482 33 C28 7.6949 6.5402 -2.4935 C.3 1 noname 0.0482 34 N4 2.5433 15.9714 4.7740 N.2 1 noname -0.2618 35 C29 2.4693 16.1725 7.2008 C.2 1 noname -0.0301 36 O2 7.5733 5.9533 -3.8381 O.3 1 noname -0.3811 37 C30 2.0664 16.5995 5.9100 C.2 1 noname 0.0184 38 N5 1.2123 17.6250 5.7895 N.3 1 noname -0.1129 39 C31 1.8221 18.6603 5.0517 C.3 1 noname -0.0101 40 H1 7.2356 8.8123 3.0668 H 1 noname 0.0660 41 H2 2.6126 10.8000 2.7290 H 1 noname 0.0631 42 H3 4.0362 11.3236 4.7157 H 1 noname 0.0629 43 H4 1.4325 7.0485 -0.6848 H 1 noname 0.0449 44 H5 2.1529 8.6621 -1.3493 H 1 noname 0.0449 45 H6 3.7712 6.7819 1.9799 H 1 noname 0.0449 46 H7 2.2843 6.0523 1.0739 H 1 noname 0.0449 47 H8 7.5828 8.4174 5.0946 H 1 noname 0.0645 48 H9 2.5030 6.3601 -2.6116 H 1 noname 0.0444 49 H10 3.9181 7.5723 -2.3076 H 1 noname 0.0444 50 H11 5.2288 5.9954 0.3916 H 1 noname 0.0444 51 H12 3.9676 4.5921 0.4589 H 1 noname 0.0444 52 H13 9.0242 8.7643 7.1083 H 1 noname 0.0839 53 H14 8.0724 13.2175 8.2711 H 1 noname 0.0329 54 H15 6.2304 13.3511 7.8792 H 1 noname 0.0329 55 H16 5.7818 4.7731 -1.4254 H 1 noname 0.0468 56 H17 6.7363 11.2097 9.6871 H 1 noname 0.0234 57 H18 7.4928 12.6761 10.3545 H 1 noname 0.0234 58 H19 5.7608 12.6761 9.9442 H 1 noname 0.0234 59 H20 4.7068 4.1550 -3.4751 H 1 noname 0.0306 60 H21 4.7078 5.9612 -4.0245 H 1 noname 0.0306 61 H22 5.8880 7.6579 -2.3669 H 1 noname 0.0306 62 H23 6.5293 6.9175 -0.7530 H 1 noname 0.0306 63 H24 3.7420 14.4811 3.8304 H 1 noname 0.0853 64 H25 3.7153 14.7146 8.1947 H 1 noname 0.0637 65 H26 6.9722 4.0037 -3.7621 H 1 noname 0.0566 66 H27 6.4071 5.0345 -5.2394 H 1 noname 0.0566 67 H28 8.1768 7.5051 -2.6506 H 1 noname 0.0566 68 H29 8.1902 5.7744 -1.8965 H 1 noname 0.0566 69 H30 2.1056 16.6532 8.1089 H 1 noname 0.0656 70 H31 0.2817 17.6187 6.1819 H 1 noname 0.1292 71 H32 2.2522 19.3904 5.7374 H 1 noname 0.0396 72 H33 2.6097 18.2437 4.4237 H 1 noname 0.0396 73 H34 1.0760 19.1471 4.4237 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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 2 38 32 36 1 39 33 36 1 40 34 37 2 41 35 37 1 42 37 38 1 43 38 39 1 44 4 40 1 45 6 41 1 46 10 42 1 47 12 43 1 48 12 44 1 49 13 45 1 50 13 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 17 50 1 55 17 51 1 56 20 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 27 56 1 61 27 57 1 62 27 58 1 63 28 59 1 64 28 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 35 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 @SUBSTRUCTURE 1 noname 1