@MOLECULE 245478 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.2882 7.0451 -2.7227 O.2 1 noname -0.2510 2 C1 0.7420 5.9313 -2.5694 C.2 1 noname 0.1303 3 N1 0.6971 5.2506 -1.3945 N.3 1 noname -0.1045 4 N2 0.1189 5.2449 -3.5476 N.3 1 noname -0.1055 5 C2 -0.0106 4.1203 -1.6430 C.2 1 noname 0.0296 6 C3 1.2856 5.5957 -0.1089 C.3 1 noname 0.0284 7 C4 -0.3213 4.1124 -3.0033 C.2 1 noname 0.0324 8 C5 -0.0370 5.6486 -4.8896 C.3 1 noname 0.0008 9 C6 -0.4503 3.0483 -0.8428 C.2 1 noname 0.0152 10 C7 1.5277 7.0603 0.2897 C.3 1 noname -0.0102 11 C8 2.7821 5.2781 0.0341 C.3 1 noname -0.0102 12 C9 -0.9891 3.0336 -3.6137 C.2 1 noname 0.0271 13 C10 -1.1098 1.9420 -1.4871 C.2 1 noname 0.0415 14 C11 -0.3156 3.0160 0.5546 C.2 1 noname -0.0108 15 C12 3.0353 6.7750 0.2537 C.3 1 noname 0.0572 16 N3 -1.3308 1.9936 -2.8180 N.2 1 noname -0.2398 17 C13 -1.5976 0.7906 -0.8314 C.2 1 noname -0.0078 18 C14 -0.8285 1.9029 1.2976 C.2 1 noname -0.0326 19 O2 3.6765 7.3879 -0.8629 O.3 1 noname -0.3929 20 C15 -1.4373 0.8125 0.5675 C.2 1 noname -0.0274 21 C16 -0.7525 1.8768 2.7480 C.2 1 noname -0.0208 22 C17 -1.2657 0.7738 3.5241 C.2 1 noname 0.0165 23 C18 -0.1633 2.9508 3.5198 C.2 1 noname -0.0199 24 N4 -1.1700 0.7918 4.8862 N.2 1 noname -0.2232 25 C19 -0.0543 2.9893 4.9271 C.2 1 noname 0.0074 26 C20 -0.5940 1.8407 5.5717 C.2 1 noname 0.0575 27 O3 -0.5394 1.7749 6.9190 O.3 1 noname -0.2422 28 C21 0.6720 1.1479 7.3136 C.3 1 noname 0.0563 29 C22 0.7339 1.0733 8.8405 C.3 1 noname -0.0162 30 C23 2.0392 0.3977 9.2656 C.3 1 noname -0.0002 31 N5 2.0983 0.3265 10.7247 N.3 1 noname -0.3092 32 C24 3.3456 -0.3191 11.1309 C.3 1 noname -0.0136 33 C25 0.9635 -0.4502 11.2210 C.3 1 noname -0.0136 34 H1 0.4957 5.0452 0.4020 H 1 noname 0.0478 35 H2 -0.1111 4.7679 -5.5276 H 1 noname 0.0404 36 H3 -0.9442 6.2449 -4.9866 H 1 noname 0.0404 37 H4 0.8238 6.2449 -5.1920 H 1 noname 0.0404 38 H5 1.2390 7.7374 -0.5143 H 1 noname 0.0309 39 H6 1.1902 7.2492 1.3088 H 1 noname 0.0309 40 H7 2.9764 4.7116 0.9448 H 1 noname 0.0309 41 H8 3.2037 4.9460 -0.9146 H 1 noname 0.0309 42 H9 -1.2353 3.0043 -4.6751 H 1 noname 0.0857 43 H10 0.1815 3.8458 1.0569 H 1 noname 0.0636 44 H11 3.7069 7.1340 1.0335 H 1 noname 0.0601 45 H12 -2.0586 -0.0438 -1.3600 H 1 noname 0.0645 46 H13 4.0140 6.7082 -1.4509 H 1 noname 0.2104 47 H14 -1.8028 -0.0580 1.1123 H 1 noname 0.0629 48 H15 -1.7384 -0.0966 3.0692 H 1 noname 0.0846 49 H16 0.2374 3.8148 2.9896 H 1 noname 0.0631 50 H17 0.4009 3.8225 5.4625 H 1 noname 0.0667 51 H18 0.6117 0.1301 6.9280 H 1 noname 0.0573 52 H19 1.4670 1.8126 6.9755 H 1 noname 0.0573 53 H20 0.7779 2.0999 9.2041 H 1 noname 0.0303 54 H21 -0.0773 0.4175 9.1566 H 1 noname 0.0303 55 H22 2.0045 -0.6340 8.9158 H 1 noname 0.0431 56 H23 2.8598 1.0484 8.9633 H 1 noname 0.0431 57 H24 3.4020 -0.3482 12.2191 H 1 noname 0.0394 58 H25 3.3733 -1.3355 10.7383 H 1 noname 0.0394 59 H26 4.1914 0.2453 10.7383 H 1 noname 0.0394 60 H27 0.9694 -0.4461 12.3110 H 1 noname 0.0394 61 H28 0.0348 -0.0073 10.8611 H 1 noname 0.0394 62 H29 1.0401 -1.4762 10.8611 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 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 7 12 1 13 9 13 1 14 9 14 2 15 15 10 1 16 11 15 1 17 12 16 2 18 13 17 2 19 13 16 1 20 14 18 1 21 15 19 1 22 17 20 1 23 18 21 1 24 18 20 2 25 21 22 2 26 21 23 1 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 31 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 14 43 1 48 15 44 1 49 17 45 1 50 19 46 1 51 20 47 1 52 22 48 1 53 23 49 1 54 25 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 32 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1