@MOLECULE 222626 65 69 1 SMALL USER_CHARGES @ATOM 1 S1 0.0082 1.3296 1.3150 S.3 1 noname -0.0990 2 C1 0.9799 1.9457 0.0231 C.2 1 noname 0.0193 3 C2 -0.7304 -0.2346 0.8170 C.3 1 noname -0.0134 4 C3 2.3569 1.6166 -0.0916 C.2 1 noname 0.0607 5 C4 0.4387 2.7993 -0.9657 C.2 1 noname 0.0306 6 N1 3.0954 2.1374 -1.1208 N.2 1 noname -0.2210 7 N2 3.0148 0.7571 0.7407 N.3 1 noname -0.0868 8 N3 1.2581 3.2621 -1.9664 N.2 1 noname -0.2460 9 C5 2.6002 2.9649 -2.0832 C.2 1 noname 0.0681 10 C6 3.5531 1.2453 2.0093 C.3 1 noname 0.0282 11 C7 3.3314 -0.5638 0.2092 C.3 1 noname 0.0282 12 C8 3.4848 3.4872 -3.0983 C.2 1 noname 0.0297 13 C9 5.0160 0.7321 2.2338 C.3 1 noname 0.0599 14 C10 4.8346 -0.9060 0.4395 C.3 1 noname 0.0599 15 C11 2.9639 4.3515 -4.1158 C.2 1 noname 0.0631 16 C12 4.9018 3.1757 -3.0636 C.2 1 noname -0.0014 17 O1 5.5698 0.2133 0.9944 O.3 1 noname -0.3786 18 F1 1.6956 4.6407 -4.1387 F 1 noname -0.1576 19 C13 3.8365 4.8929 -5.1014 C.2 1 noname 0.0272 20 C14 5.7850 3.7200 -4.0435 C.2 1 noname -0.0272 21 C15 5.2309 4.5577 -5.0739 C.2 1 noname 0.0074 22 N4 6.0390 5.0110 -6.0874 N.3 1 noname -0.1215 23 C16 5.9641 4.6148 -7.4670 C.2 1 noname 0.1201 24 O2 5.5875 3.4635 -7.7754 O.2 1 noname -0.2544 25 N5 6.3289 5.5628 -8.4909 N.3 1 noname -0.1270 26 C17 5.7277 5.8391 -9.7171 C.2 1 noname -0.0201 27 C18 6.5690 6.1625 -10.8480 C.2 1 noname -0.0259 28 C19 4.3009 5.7388 -9.8839 C.2 1 noname -0.0259 29 C20 5.9831 6.3219 -12.1398 C.2 1 noname -0.0258 30 C21 3.6986 5.8955 -11.1602 C.2 1 noname -0.0258 31 C22 4.5454 6.1715 -12.2959 C.2 1 noname -0.0191 32 N6 3.9399 6.3298 -13.5351 N.3 1 noname -0.1263 33 C23 3.9630 7.6411 -14.1858 C.2 1 noname 0.1469 34 C24 3.1257 5.2745 -14.1411 C.3 1 noname 0.0345 35 O3 3.8608 8.7311 -13.5826 O.2 1 noname -0.2649 36 C25 4.1350 7.4981 -15.7579 C.3 1 noname 0.1208 37 C26 3.4936 5.1089 -15.6647 C.3 1 noname 0.0610 38 O4 3.3317 6.4099 -16.2979 O.3 1 noname -0.3707 39 H1 -1.0008 -0.8074 1.7040 H 1 noname 0.0347 40 H2 -1.6235 -0.0418 0.2227 H 1 noname 0.0347 41 H3 -0.0140 -0.8018 0.2227 H 1 noname 0.0347 42 H4 -0.6089 3.1003 -0.9566 H 1 noname 0.0853 43 H5 3.5955 2.3293 1.9034 H 1 noname 0.0459 44 H6 2.9238 0.7970 2.7782 H 1 noname 0.0459 45 H7 2.7388 -1.2616 0.8008 H 1 noname 0.0459 46 H8 3.1705 -0.4875 -0.8661 H 1 noname 0.0459 47 H9 5.6367 1.5918 2.4866 H 1 noname 0.0580 48 H10 4.9703 -0.1239 2.9070 H 1 noname 0.0580 49 H11 4.8815 -1.6791 1.2065 H 1 noname 0.0580 50 H12 5.2851 -1.0797 -0.5377 H 1 noname 0.0580 51 H13 5.3085 2.5236 -2.2906 H 1 noname 0.0631 52 H14 3.4409 5.5575 -5.8695 H 1 noname 0.0670 53 H15 6.8524 3.5022 -4.0059 H 1 noname 0.0639 54 H16 6.7364 5.6820 -5.7982 H 1 noname 0.1385 55 H17 7.1463 6.1310 -8.3199 H 1 noname 0.1385 56 H18 7.6451 6.2862 -10.7267 H 1 noname 0.0639 57 H19 3.6616 5.5397 -9.0238 H 1 noname 0.0639 58 H20 6.6220 6.5543 -12.9917 H 1 noname 0.0640 59 H21 2.6174 5.8064 -11.2650 H 1 noname 0.0640 60 H22 3.4129 4.3579 -13.6258 H 1 noname 0.0463 61 H23 2.0984 5.6340 -14.0819 H 1 noname 0.0463 62 H24 3.7275 8.3969 -16.2206 H 1 noname 0.0664 63 H25 5.1657 7.2032 -15.9546 H 1 noname 0.0664 64 H26 4.5546 4.8707 -15.7401 H 1 noname 0.0580 65 H27 2.7543 4.4569 -16.1298 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 7 11 1 11 8 9 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 17 1 19 15 18 1 20 15 19 1 21 16 20 2 22 19 21 2 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 1 37 32 34 1 38 33 35 2 39 33 36 1 40 34 37 1 41 36 38 1 42 37 38 1 43 3 39 1 44 3 40 1 45 3 41 1 46 5 42 1 47 10 43 1 48 10 44 1 49 11 45 1 50 11 46 1 51 13 47 1 52 13 48 1 53 14 49 1 54 14 50 1 55 16 51 1 56 19 52 1 57 20 53 1 58 22 54 1 59 25 55 1 60 27 56 1 61 28 57 1 62 29 58 1 63 30 59 1 64 34 60 1 65 34 61 1 66 36 62 1 67 36 63 1 68 37 64 1 69 37 65 1 @SUBSTRUCTURE 1 noname 1