@MOLECULE 91800279 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 4.0476 1.3211 -0.4699 O.3 1 noname -0.3813 2 O2 -1.6370 4.2415 -3.5988 O.3 1 noname -0.3856 3 O3 5.6419 -0.9322 -0.8047 O.2 1 noname -0.2777 4 O4 -5.2287 1.6549 -1.3037 O.2 1 noname -0.3008 5 O5 7.0240 -0.1904 -3.4596 O.3 1 noname -0.2023 6 O6 8.1970 -0.5495 -5.3485 O.2 1 noname -0.2548 7 C1 2.3674 1.5811 -2.7805 C.3 1 noname -0.0294 8 C2 3.1327 0.2426 -2.5063 C.3 1 noname 0.0067 9 C3 0.8655 1.3811 -3.2394 C.3 1 noname -0.0312 10 C4 0.1199 0.6938 -2.0154 C.3 1 noname -0.0288 11 C5 -1.4587 0.7900 -2.0527 C.3 1 noname -0.0048 12 C6 4.3875 0.8850 -1.7954 C.3 1 noname 0.1308 13 C7 2.3007 -0.6914 -1.5688 C.3 1 noname -0.0441 14 C8 0.7612 -0.7248 -1.7914 C.3 1 noname -0.0487 15 C9 3.4214 2.5070 -3.4244 C.3 1 noname -0.0463 16 C10 0.1687 2.6897 -3.7062 C.3 1 noname -0.0170 17 C11 4.7122 2.1480 -2.6377 C.3 1 noname -0.0160 18 C12 -0.9868 3.2368 -2.8229 C.3 1 noname 0.0842 19 C13 -1.9093 2.2186 -2.2632 C.2 1 noname -0.0133 20 C14 3.4409 -0.5753 -3.8167 C.3 1 noname -0.0562 21 C15 -2.0244 0.2034 -0.6884 C.3 1 noname -0.0365 22 C16 -2.0741 -0.0792 -3.1859 C.3 1 noname -0.0555 23 C17 5.6697 0.0675 -1.5545 C.2 1 noname 0.1748 24 C18 -3.2478 0.8996 -0.0193 C.3 1 noname 0.0110 25 C19 -0.3283 3.9864 -1.6525 C.3 1 noname -0.0321 26 C20 -3.0916 2.6419 -1.7602 C.2 1 noname 0.0329 27 C21 -4.0030 1.7392 -1.0730 C.2 1 noname 0.0961 28 C22 6.9182 0.4600 -2.2018 C.3 1 noname 0.1179 29 C23 8.1039 0.0231 -4.2412 C.2 1 noname 0.1405 30 C24 9.1628 0.9228 -3.7932 C.3 1 noname 0.0220 31 H1 2.2270 2.1302 -1.8453 H 1 noname 0.0312 32 H2 0.8051 0.7116 -4.1059 H 1 noname 0.0310 33 H3 0.3672 1.2845 -1.1205 H 1 noname 0.0314 34 H4 2.6975 -1.7052 -1.6209 H 1 noname 0.0273 35 H5 2.4334 -0.2794 -0.5684 H 1 noname 0.0273 36 H6 0.5310 -1.3661 -2.6422 H 1 noname 0.0270 37 H7 0.2892 -1.2092 -0.9366 H 1 noname 0.0270 38 H8 3.1567 3.5469 -3.2332 H 1 noname 0.0271 39 H9 3.5459 2.2504 -4.4765 H 1 noname 0.0271 40 H10 -0.1833 2.5683 -4.7307 H 1 noname 0.0302 41 H11 0.9269 3.4673 -3.7982 H 1 noname 0.0302 42 H12 4.9731 2.9711 -1.9725 H 1 noname 0.0301 43 H13 5.5142 1.9695 -3.3540 H 1 noname 0.0301 44 H14 3.9723 -1.4909 -3.5569 H 1 noname 0.0237 45 H15 2.5055 -0.8273 -4.3161 H 1 noname 0.0237 46 H16 4.0584 0.0263 -4.4837 H 1 noname 0.0237 47 H17 -2.2323 -0.8598 -0.8086 H 1 noname 0.0280 48 H18 -1.2291 0.2785 0.0531 H 1 noname 0.0280 49 H19 -3.1594 0.0198 -3.1711 H 1 noname 0.0239 50 H20 -1.6917 0.2566 -4.1498 H 1 noname 0.0239 51 H21 -1.8023 -1.1234 -3.0311 H 1 noname 0.0239 52 H22 -3.9172 0.1432 0.3903 H 1 noname 0.0350 53 H23 -2.8344 1.5850 0.7207 H 1 noname 0.0350 54 H24 0.1919 3.2744 -1.0117 H 1 noname 0.0263 55 H25 -1.0948 4.5027 -1.0745 H 1 noname 0.0263 56 H26 0.3846 4.7132 -2.0417 H 1 noname 0.0263 57 H27 -3.3442 3.5936 -1.8625 H 1 noname 0.0660 58 H28 4.8365 1.7166 -0.0438 H 1 noname 0.2114 59 H29 -1.9823 3.8436 -4.4251 H 1 noname 0.2112 60 H30 6.9270 1.5399 -2.3493 H 1 noname 0.0657 61 H31 7.7600 0.1724 -1.5721 H 1 noname 0.0657 62 H32 9.2693 1.7415 -4.5049 H 1 noname 0.0336 63 H33 8.9076 1.3246 -2.8126 H 1 noname 0.0336 64 H34 10.1023 0.3739 -3.7276 H 1 noname 0.0336 @BOND 1 12 1 1 2 1 58 1 3 18 2 1 4 2 59 1 5 3 23 2 6 4 27 2 7 5 28 1 8 5 29 1 9 6 29 2 10 7 8 1 11 7 9 1 12 7 15 1 13 7 31 1 14 8 12 1 15 8 13 1 16 8 20 1 17 9 10 1 18 9 16 1 19 9 32 1 20 10 11 1 21 10 14 1 22 10 33 1 23 11 19 1 24 11 21 1 25 11 22 1 26 12 17 1 27 12 23 1 28 13 14 1 29 13 34 1 30 13 35 1 31 14 36 1 32 14 37 1 33 15 17 1 34 15 38 1 35 15 39 1 36 16 18 1 37 16 40 1 38 16 41 1 39 17 42 1 40 17 43 1 41 18 19 1 42 18 25 1 43 19 26 2 44 20 44 1 45 20 45 1 46 20 46 1 47 21 24 1 48 21 47 1 49 21 48 1 50 22 49 1 51 22 50 1 52 22 51 1 53 23 28 1 54 24 27 1 55 24 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 25 56 1 60 26 27 1 61 26 57 1 62 28 60 1 63 28 61 1 64 29 30 1 65 30 62 1 66 30 63 1 67 30 64 1 @SUBSTRUCTURE 1 noname 1