@MOLECULE 245480 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 -4.4670 3.3243 2.5126 O.2 1 noname -0.2508 2 C1 -3.2317 3.1402 2.4601 C.2 1 noname 0.1309 3 N1 -2.4497 3.4766 1.4036 N.3 1 noname -0.1032 4 N2 -2.5030 2.5826 3.4434 N.3 1 noname -0.1054 5 C2 -1.1853 3.1210 1.7307 C.2 1 noname 0.0298 6 C3 -2.8633 4.1012 0.1649 C.3 1 noname 0.0362 7 C4 -1.2503 2.5329 2.9968 C.2 1 noname 0.0327 8 C5 -2.9724 2.1392 4.6968 C.3 1 noname 0.0008 9 C6 0.0641 3.2333 1.0890 C.2 1 noname 0.0154 10 C7 -2.9776 3.0839 -1.0286 C.3 1 noname -0.0103 11 C8 -3.9246 5.2479 0.2881 C.3 1 noname -0.0103 12 C9 -1.5956 4.8500 -0.2511 C.3 1 noname -0.0456 13 C10 -0.1183 1.9769 3.6187 C.2 1 noname 0.0271 14 C11 1.2023 2.6224 1.7197 C.2 1 noname 0.0415 15 C12 0.2723 3.9441 -0.1041 C.2 1 noname -0.0107 16 C13 -4.1581 3.4047 -1.9853 C.3 1 noname 0.0485 17 C14 -5.3119 4.6806 -0.1063 C.3 1 noname 0.0485 18 N3 1.0454 2.0358 2.9310 N.2 1 noname -0.2396 19 C15 2.5166 2.6130 1.1948 C.2 1 noname -0.0078 20 C16 1.5842 4.0024 -0.6754 C.2 1 noname -0.0326 21 O2 -5.3741 3.9037 -1.3456 O.3 1 noname -0.3811 22 C17 2.6757 3.3139 -0.0216 C.2 1 noname -0.0274 23 C18 1.8104 4.7551 -1.8899 C.2 1 noname -0.0208 24 C19 0.7925 4.8801 -2.8982 C.2 1 noname 0.0165 25 C20 3.0604 5.4228 -2.1601 C.2 1 noname -0.0199 26 N4 1.0534 5.6122 -4.0218 N.2 1 noname -0.2232 27 C21 3.3462 6.1600 -3.3298 C.2 1 noname 0.0074 28 C22 2.2643 6.2251 -4.2509 C.2 1 noname 0.0575 29 O3 2.4323 6.9169 -5.3979 O.3 1 noname -0.2422 30 C23 2.9381 6.0510 -6.4033 C.3 1 noname 0.0563 31 C24 3.1284 6.8351 -7.7032 C.3 1 noname -0.0162 32 C25 3.6734 5.9021 -8.7865 C.3 1 noname -0.0002 33 N5 3.8552 6.6514 -10.0286 N.3 1 noname -0.3092 34 C26 4.3760 5.7599 -11.0637 C.3 1 noname -0.0136 35 C27 4.8012 7.7435 -9.8050 C.3 1 noname -0.0136 36 H1 -2.9800 1.0494 4.7172 H 1 noname 0.0404 37 H2 -2.3165 2.5127 5.4833 H 1 noname 0.0404 38 H3 -3.9834 2.5127 4.8590 H 1 noname 0.0404 39 H4 -2.0721 3.2070 -1.6226 H 1 noname 0.0309 40 H5 -3.2103 2.1163 -0.5839 H 1 noname 0.0309 41 H6 -3.9838 5.5196 1.3420 H 1 noname 0.0309 42 H7 -3.6703 6.0029 -0.4559 H 1 noname 0.0309 43 H8 -1.0540 5.1700 0.6391 H 1 noname 0.0249 44 H9 -0.9622 4.1906 -0.8443 H 1 noname 0.0249 45 H10 -1.8675 5.7231 -0.8443 H 1 noname 0.0249 46 H11 -0.1421 1.5137 4.6051 H 1 noname 0.0857 47 H12 -0.5719 4.4432 -0.5798 H 1 noname 0.0636 48 H13 -3.8312 4.2294 -2.6186 H 1 noname 0.0566 49 H14 -4.4610 2.4591 -2.4350 H 1 noname 0.0566 50 H15 -5.5828 3.9642 0.6692 H 1 noname 0.0566 51 H16 -5.9519 5.5412 -0.3010 H 1 noname 0.0566 52 H17 3.3437 2.1043 1.6899 H 1 noname 0.0645 53 H18 3.6697 3.3238 -0.4688 H 1 noname 0.0629 54 H19 -0.1889 4.4141 -2.8098 H 1 noname 0.0846 55 H20 3.8563 5.3655 -1.4176 H 1 noname 0.0631 56 H21 4.3116 6.6345 -3.5053 H 1 noname 0.0667 57 H22 3.9209 5.7386 -6.0504 H 1 noname 0.0573 58 H23 2.1568 5.3089 -6.5679 H 1 noname 0.0573 59 H24 2.1369 7.1500 -8.0288 H 1 noname 0.0303 60 H25 3.9010 7.5797 -7.5114 H 1 noname 0.0303 61 H26 4.6699 5.5865 -8.4776 H 1 noname 0.0431 62 H27 2.9058 5.1568 -8.9951 H 1 noname 0.0431 63 H28 4.2238 4.7238 -10.7612 H 1 noname 0.0394 64 H29 3.8512 5.9455 -12.0009 H 1 noname 0.0394 65 H30 5.4413 5.9455 -11.2009 H 1 noname 0.0394 66 H31 4.9333 7.8960 -8.7339 H 1 noname 0.0394 67 H32 5.7604 7.4916 -10.2572 H 1 noname 0.0394 68 H33 4.4150 8.6570 -10.2572 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 6 12 1 13 7 13 1 14 9 14 1 15 9 15 2 16 10 16 1 17 11 17 1 18 13 18 2 19 14 19 2 20 14 18 1 21 15 20 1 22 16 21 1 23 17 21 1 24 19 22 1 25 20 23 1 26 20 22 2 27 23 24 2 28 23 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 1 39 33 35 1 40 8 36 1 41 8 37 1 42 8 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 12 44 1 49 12 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 19 52 1 57 22 53 1 58 24 54 1 59 25 55 1 60 27 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 34 63 1 68 34 64 1 69 34 65 1 70 35 66 1 71 35 67 1 72 35 68 1 @SUBSTRUCTURE 1 noname 1