@MOLECULE 116020 61 64 1 SMALL USER_CHARGES @ATOM 1 F1 0.6076 2.5969 2.9768 F 1 noname -0.1568 2 C1 0.6446 3.7635 3.5515 C.2 1 noname 0.0671 3 C2 1.1377 4.9102 2.8768 C.2 1 noname 0.0463 4 C3 0.1961 3.9504 4.8769 C.2 1 noname 0.0320 5 C4 1.6571 4.6102 1.5371 C.2 1 noname 0.0283 6 C5 1.1844 6.2248 3.4557 C.2 1 noname 0.0032 7 C6 0.2175 5.2322 5.5316 C.2 1 noname -0.0005 8 O1 2.4034 3.6506 1.2462 O.2 1 noname -0.2928 9 N1 1.1607 5.6148 0.5977 N.3 1 noname -0.0749 10 C7 0.7096 6.3720 4.7902 C.2 1 noname -0.0218 11 C8 -0.2411 5.3840 6.9164 C.2 1 noname 0.0476 12 C9 1.6633 5.4319 -0.7572 C.3 1 noname 0.0059 13 N2 -0.1982 6.6576 7.4565 N.2 1 noname -0.2223 14 C10 -0.7320 4.3323 7.7777 C.2 1 noname 0.0406 15 C11 1.3781 6.7543 -1.4482 C.3 1 noname -0.0259 16 C12 -0.5866 6.9665 8.7272 C.2 1 noname 0.0454 17 C13 -0.8412 3.0763 7.4501 C.1 1 noname -0.0101 18 C14 -1.1326 4.6649 9.0940 C.2 1 noname 0.0370 19 C15 1.4917 6.6374 -3.0019 C.3 1 noname -0.0365 20 C16 2.1742 7.9011 -0.7363 C.3 1 noname -0.0365 21 N3 -1.0460 5.9589 9.5166 N.2 1 noname -0.2309 22 C17 -0.8882 1.9575 7.0249 C.1 1 noname -0.0269 23 C18 -1.6349 3.6301 9.9931 C.3 1 noname 0.0467 24 C19 2.1235 7.9157 -3.6664 C.3 1 noname -0.0045 25 C20 3.4744 8.2738 -1.4990 C.3 1 noname -0.0045 26 C21 -0.9011 0.7846 6.4819 C.2 1 noname -0.0258 27 C22 -3.0642 3.9732 10.4177 C.3 1 noname -0.0597 28 N4 3.2909 8.5485 -2.9572 N.3 1 noname -0.3166 29 C23 0.2586 -0.0458 6.5541 C.2 1 noname 0.0129 30 C24 -2.0672 0.3116 5.8094 C.2 1 noname -0.0243 31 N5 0.1725 -1.2964 5.9807 N.2 1 noname -0.2633 32 C25 -2.1299 -0.9848 5.2246 C.2 1 noname -0.0315 33 C26 -0.9493 -1.7797 5.3444 C.2 1 noname 0.0173 34 N6 -0.9328 -3.0165 4.8289 N.3 1 noname -0.1209 35 H1 -0.1786 3.0775 5.4115 H 1 noname 0.0660 36 H2 1.5671 7.0816 2.9011 H 1 noname 0.0631 37 H3 0.5327 6.3614 0.8589 H 1 noname 0.1313 38 H4 0.7230 7.3619 5.2463 H 1 noname 0.0629 39 H5 2.7435 5.3052 -0.6857 H 1 noname 0.0435 40 H6 1.0537 4.6589 -1.2253 H 1 noname 0.0435 41 H7 0.3273 7.0115 -1.3157 H 1 noname 0.0317 42 H8 -0.5313 7.9889 9.1010 H 1 noname 0.1061 43 H9 2.1891 5.8211 -3.1901 H 1 noname 0.0283 44 H10 0.4686 6.5765 -3.3727 H 1 noname 0.0283 45 H11 1.5387 8.7858 -0.7749 H 1 noname 0.0283 46 H12 2.4940 7.5013 0.2260 H 1 noname 0.0283 47 H13 -1.6776 2.7149 9.4026 H 1 noname 0.0329 48 H14 -1.0072 3.6756 10.8830 H 1 noname 0.0329 49 H15 2.5358 7.5869 -4.6203 H 1 noname 0.0428 50 H16 1.3484 8.6818 -3.6427 H 1 noname 0.0428 51 H17 3.8173 9.2187 -1.0773 H 1 noname 0.0428 52 H18 4.1166 7.3940 -1.4587 H 1 noname 0.0428 53 H19 -3.1263 3.9881 11.5058 H 1 noname 0.0234 54 H20 -3.3345 4.9534 10.0248 H 1 noname 0.0234 55 H21 -3.7500 3.2226 10.0248 H 1 noname 0.0234 56 H22 3.9388 9.1460 -3.4505 H 1 noname 0.1222 57 H23 1.1858 0.2670 7.0344 H 1 noname 0.0853 58 H24 -2.9389 0.9623 5.7401 H 1 noname 0.0637 59 H25 -3.0247 -1.3459 4.7175 H 1 noname 0.0656 60 H26 -1.8012 -3.4942 4.6346 H 1 noname 0.1257 61 H27 -0.0520 -3.4709 4.6346 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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 11 13 2 14 11 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 1 20 15 20 1 21 16 21 2 22 17 22 3 23 18 23 1 24 18 21 1 25 19 24 1 26 20 25 1 27 22 26 1 28 23 27 1 29 24 28 1 30 25 28 1 31 26 29 2 32 26 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 4 35 1 39 6 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 15 41 1 45 16 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 32 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1