@MOLECULE 21054 75 78 1 SMALL USER_CHARGES @ATOM 1 O1 1.5225 1.5000 -0.0165 O.2 1 noname -0.2567 2 C1 2.6397 1.8777 -0.4431 C.2 1 noname 0.1066 3 O2 3.6628 1.0068 -0.3034 O.3 1 noname -0.2022 4 C2 2.8888 3.1482 -0.9665 C.2 1 noname 0.0668 5 C3 4.4616 0.7894 -1.4552 C.3 1 noname 0.1011 6 C4 2.3020 4.1264 -0.2658 C.2 1 noname -0.0807 7 C5 3.7797 3.1464 -2.1665 C.3 1 noname 0.0695 8 C6 5.0033 2.1296 -2.1217 C.3 1 noname 0.0354 9 C7 5.3307 -0.4213 -1.0997 C.3 1 noname 0.0741 10 N1 2.1538 5.4381 -0.2028 N.3 1 noname -0.1533 11 C8 4.2832 4.4629 -2.6481 C.2 1 noname 0.1807 12 C9 6.2678 2.7923 -1.5881 C.2 1 noname 0.0030 13 C10 5.0708 1.7243 -3.6226 C.3 1 noname -0.0521 14 O3 4.5244 -1.5849 -1.1244 O.3 1 noname -0.3818 15 C11 2.6048 6.5215 -0.9615 C.3 1 noname 0.0306 16 C12 2.0183 5.8317 1.1443 C.3 1 noname -0.0089 17 O4 3.8187 4.9411 -3.6945 O.2 1 noname -0.2689 18 C13 5.4265 4.9898 -2.0145 C.2 1 noname 0.1418 19 C14 6.4038 4.1629 -1.4279 C.2 1 noname 0.0646 20 C15 7.4956 2.0174 -1.3001 C.3 1 noname 0.0903 21 C16 5.3167 -2.7168 -0.7966 C.3 1 noname 0.0357 22 C17 2.0745 7.8233 -0.3572 C.3 1 noname 0.0902 23 O5 5.5431 6.2485 -2.0331 O.2 1 noname -0.2743 24 C18 7.5366 4.8239 -0.6807 C.3 1 noname -0.0041 25 O6 7.7627 0.7150 -1.8253 O.3 1 noname -0.2023 26 C19 8.2698 2.3838 -0.0194 C.3 1 noname -0.0136 27 O7 2.5328 8.9242 -1.1282 O.3 1 noname -0.3893 28 C20 0.5447 7.8006 -0.3596 C.3 1 noname 0.0705 29 C21 8.6480 3.8901 -0.0701 C.3 1 noname 0.0033 30 C22 7.0881 5.7608 0.4749 C.3 1 noname -0.0431 31 C23 8.0903 0.3147 -3.0905 C.2 1 noname 0.1405 32 O8 0.0525 9.0087 0.2012 O.3 1 noname -0.3935 33 C24 8.7968 4.2923 1.4227 C.3 1 noname 0.0602 34 C25 9.9430 4.0551 -0.9167 C.3 1 noname -0.0565 35 C26 8.0236 5.5848 1.6690 C.3 1 noname -0.0258 36 O9 8.2419 -0.9123 -3.2704 O.2 1 noname -0.2548 37 C27 8.2854 1.1765 -4.2655 C.3 1 noname 0.0221 38 O10 10.1197 4.4937 1.9204 O.3 1 noname -0.3924 39 H1 3.8530 0.4445 -2.2911 H 1 noname 0.0643 40 H2 1.7348 3.6951 0.5590 H 1 noname 0.0756 41 H3 3.0016 2.8659 -2.8765 H 1 noname 0.0450 42 H4 6.0659 -0.5582 -1.8927 H 1 noname 0.0594 43 H5 5.6581 -0.3144 -0.0656 H 1 noname 0.0594 44 H6 5.0746 0.6375 -3.7057 H 1 noname 0.0241 45 H7 4.2035 2.1258 -4.1467 H 1 noname 0.0241 46 H8 5.9817 2.1258 -4.0668 H 1 noname 0.0241 47 H9 3.6897 6.5121 -0.8562 H 1 noname 0.0462 48 H10 2.1515 6.3905 -1.9441 H 1 noname 0.0462 49 H11 1.9547 4.9463 1.7769 H 1 noname 0.0398 50 H12 2.8832 6.4265 1.4378 H 1 noname 0.0398 51 H13 1.1122 6.4265 1.2596 H 1 noname 0.0398 52 H14 7.8805 2.3496 -2.2642 H 1 noname 0.0658 53 H15 5.3833 -2.8121 0.2872 H 1 noname 0.0529 54 H16 4.8583 -3.6139 -1.2127 H 1 noname 0.0529 55 H17 6.3165 -2.5933 -1.2127 H 1 noname 0.0529 56 H18 2.4687 7.9860 0.6459 H 1 noname 0.0638 57 H19 7.9302 5.3754 -1.5345 H 1 noname 0.0360 58 H20 7.5777 2.2563 0.8130 H 1 noname 0.0303 59 H21 9.2022 1.8197 -0.0442 H 1 noname 0.0303 60 H22 2.8249 9.6259 -0.5418 H 1 noname 0.2106 61 H23 0.2086 7.8032 -1.3965 H 1 noname 0.0591 62 H24 0.2177 7.0113 0.3173 H 1 noname 0.0591 63 H25 7.2217 6.7848 0.1264 H 1 noname 0.0274 64 H26 6.1052 5.4195 0.7999 H 1 noname 0.0274 65 H27 0.0765 8.9499 1.1591 H 1 noname 0.2101 66 H28 8.4810 3.4319 2.0127 H 1 noname 0.0606 67 H29 10.8001 4.1643 -0.2522 H 1 noname 0.0237 68 H30 10.0805 3.1754 -1.5455 H 1 noname 0.0237 69 H31 9.8556 4.9411 -1.5455 H 1 noname 0.0237 70 H32 8.7417 6.4044 1.6450 H 1 noname 0.0293 71 H33 7.4021 5.4303 2.5510 H 1 noname 0.0293 72 H34 8.4323 0.5569 -5.1501 H 1 noname 0.0336 73 H35 7.4063 1.8058 -4.4045 H 1 noname 0.0336 74 H36 9.1623 1.8058 -4.1130 H 1 noname 0.0336 75 H37 10.1043 4.4913 2.8803 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 18 23 2 24 18 19 1 25 19 24 1 26 20 25 1 27 20 26 1 28 22 27 1 29 22 28 1 30 29 24 1 31 24 30 1 32 25 31 1 33 26 29 1 34 28 32 1 35 33 29 1 36 29 34 1 37 30 35 1 38 31 36 2 39 31 37 1 40 33 38 1 41 33 35 1 42 5 39 1 43 6 40 1 44 7 41 1 45 9 42 1 46 9 43 1 47 13 44 1 48 13 45 1 49 13 46 1 50 15 47 1 51 15 48 1 52 16 49 1 53 16 50 1 54 16 51 1 55 20 52 1 56 21 53 1 57 21 54 1 58 21 55 1 59 22 56 1 60 24 57 1 61 26 58 1 62 26 59 1 63 27 60 1 64 28 61 1 65 28 62 1 66 30 63 1 67 30 64 1 68 32 65 1 69 33 66 1 70 34 67 1 71 34 68 1 72 34 69 1 73 35 70 1 74 35 71 1 75 37 72 1 76 37 73 1 77 37 74 1 78 38 75 1 @SUBSTRUCTURE 1 noname 1