@MOLECULE 222572 65 69 1 SMALL USER_CHARGES @ATOM 1 S1 0.1433 1.1034 1.4567 S.3 1 noname -0.0998 2 C1 1.3275 1.9186 0.4944 C.2 1 noname 0.0139 3 C2 -1.4615 1.2067 0.6480 C.3 1 noname -0.0134 4 C3 2.0663 1.2359 -0.5085 C.2 1 noname 0.0592 5 C4 1.6031 3.2941 0.6712 C.2 1 noname 0.0292 6 N1 3.0060 1.9139 -1.2386 N.2 1 noname -0.2275 7 N2 1.8762 -0.0730 -0.8477 N.3 1 noname -0.0869 8 N3 2.5569 3.8886 -0.1185 N.2 1 noname -0.2523 9 C5 3.2940 3.2368 -1.0855 C.2 1 noname 0.0657 10 C6 2.5379 -1.1252 -0.0779 C.3 1 noname 0.0282 11 C7 1.1868 -0.3354 -2.1059 C.3 1 noname 0.0282 12 C8 4.3366 3.8364 -1.8850 C.2 1 noname -0.0182 13 C9 3.1893 -2.1894 -1.0249 C.3 1 noname 0.0599 14 C10 1.9876 -1.3538 -2.9726 C.3 1 noname 0.0599 15 C11 4.6354 5.2294 -1.7307 C.2 1 noname -0.0128 16 C12 5.1085 3.0246 -2.8076 C.2 1 noname -0.0128 17 O1 3.2714 -1.6801 -2.3836 O.3 1 noname -0.3786 18 C13 5.6817 5.8191 -2.4945 C.2 1 noname -0.0220 19 C14 6.1640 3.6060 -3.5720 C.2 1 noname -0.0220 20 C15 6.4213 5.0138 -3.4230 C.2 1 noname -0.0042 21 N4 7.3611 5.6199 -4.2199 N.3 1 noname -0.1236 22 C16 7.0957 6.5814 -5.2548 C.2 1 noname 0.1200 23 O2 6.0289 6.5340 -5.9044 O.2 1 noname -0.2544 24 N5 8.0762 7.6016 -5.5340 N.3 1 noname -0.1270 25 C17 7.9114 8.9587 -5.8032 C.2 1 noname -0.0201 26 C18 8.7881 9.5893 -6.7651 C.2 1 noname -0.0259 27 C19 6.8467 9.7128 -5.1938 C.2 1 noname -0.0259 28 C20 8.5542 10.9437 -7.1503 C.2 1 noname -0.0258 29 C21 6.5986 11.0614 -5.5622 C.2 1 noname -0.0258 30 C22 7.4457 11.6741 -6.5572 C.2 1 noname -0.0191 31 N6 7.1946 12.9957 -6.9001 N.3 1 noname -0.1263 32 C23 8.1748 14.0277 -6.5565 C.2 1 noname 0.1469 33 C24 5.9036 13.4249 -7.4411 C.3 1 noname 0.0345 34 O3 8.8472 14.0405 -5.5029 O.2 1 noname -0.2649 35 C25 8.2722 15.1283 -7.6969 C.3 1 noname 0.1208 36 C26 6.1202 14.3873 -8.6704 C.3 1 noname 0.0610 37 O4 6.9620 15.4872 -8.2221 O.3 1 noname -0.3707 38 H1 -2.2461 1.2573 1.4029 H 1 noname 0.0347 39 H2 -1.4979 2.1009 0.0257 H 1 noname 0.0347 40 H3 -1.6122 0.3246 0.0257 H 1 noname 0.0347 41 H4 1.0809 3.8955 1.4153 H 1 noname 0.0853 42 H5 3.3429 -0.6233 0.4589 H 1 noname 0.0459 43 H6 1.7393 -1.6196 0.4753 H 1 noname 0.0459 44 H7 0.2456 -0.8081 -1.8252 H 1 noname 0.0459 45 H8 1.1815 0.6174 -2.6353 H 1 noname 0.0459 46 H9 4.2231 -2.3295 -0.7092 H 1 noname 0.0580 47 H10 2.5157 -3.0445 -1.0803 H 1 noname 0.0580 48 H11 1.4332 -2.2923 -2.9726 H 1 noname 0.0580 49 H12 2.2292 -0.8636 -3.9157 H 1 noname 0.0580 50 H13 4.0659 5.8414 -1.0312 H 1 noname 0.0630 51 H14 4.8924 1.9630 -2.9282 H 1 noname 0.0630 52 H15 5.9142 6.8767 -2.3696 H 1 noname 0.0639 53 H16 6.7568 2.9922 -4.2502 H 1 noname 0.0639 54 H17 8.3130 5.3392 -4.0320 H 1 noname 0.1385 55 H18 9.0452 7.3166 -5.5425 H 1 noname 0.1385 56 H19 9.6255 9.0436 -7.1999 H 1 noname 0.0639 57 H20 6.2136 9.2518 -4.4357 H 1 noname 0.0639 58 H21 9.2103 11.4118 -7.8841 H 1 noname 0.0640 59 H22 5.7814 11.6105 -5.0946 H 1 noname 0.0640 60 H23 5.4286 12.5150 -7.8078 H 1 noname 0.0463 61 H24 5.4348 14.0011 -6.6434 H 1 noname 0.0463 62 H25 8.6475 16.0456 -7.2432 H 1 noname 0.0664 63 H26 8.7962 14.6850 -8.5436 H 1 noname 0.0664 64 H27 6.6997 13.8572 -9.4263 H 1 noname 0.0580 65 H28 5.1611 14.8338 -8.9329 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 16 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 31 32 1 36 31 33 1 37 32 34 2 38 32 35 1 39 33 36 1 40 35 37 1 41 36 37 1 42 3 38 1 43 3 39 1 44 3 40 1 45 5 41 1 46 10 42 1 47 10 43 1 48 11 44 1 49 11 45 1 50 13 46 1 51 13 47 1 52 14 48 1 53 14 49 1 54 15 50 1 55 16 51 1 56 18 52 1 57 19 53 1 58 21 54 1 59 24 55 1 60 26 56 1 61 27 57 1 62 28 58 1 63 29 59 1 64 33 60 1 65 33 61 1 66 35 62 1 67 35 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1