@MOLECULE 76971492 71 70 1 SMALL USER_CHARGES @ATOM 1 O1 6.9964 -4.4895 0.1465 O.2 1 noname -0.2961 2 O2 3.2514 -4.5065 -1.8773 O.3 1 noname -0.2138 3 O3 2.1342 -5.8798 -0.4851 O.2 1 noname -0.2494 4 O4 5.9139 -7.6563 4.0783 O.2 1 noname -0.2985 5 N1 4.8212 -4.1897 0.6068 N.3 1 noname -0.0713 6 N2 3.8114 -7.9141 3.3391 N.3 1 noname -0.0909 7 C1 3.8235 0.6969 0.6559 C.3 1 noname -0.0533 8 C2 4.0425 2.2079 0.5570 C.3 1 noname -0.0530 9 C3 5.1453 -0.0282 0.3947 C.3 1 noname -0.0528 10 C4 2.7207 2.9329 0.8181 C.3 1 noname -0.0498 11 C5 4.7300 9.8502 2.7052 C.3 1 noname -0.0533 12 C6 4.4185 8.9274 1.5252 C.3 1 noname -0.0530 13 C7 4.9263 -1.5392 0.4936 C.3 1 noname -0.0450 14 C8 5.9967 10.6536 2.4037 C.3 1 noname -0.0533 15 C9 3.1518 8.1240 1.8266 C.3 1 noname -0.0498 16 C10 2.9397 4.4439 0.7192 C.3 1 noname -0.0350 17 C11 2.8403 7.2012 0.6466 C.3 1 noname -0.0350 18 C12 6.3082 11.5764 3.5837 C.3 1 noname -0.0535 19 C13 6.2481 -2.2642 0.2324 C.3 1 noname 0.0212 20 C14 1.7043 5.1216 0.9633 C.2 1 noname -0.0885 21 C15 1.6564 6.4502 0.9284 C.2 1 noname -0.0885 22 C16 7.5749 12.3799 3.2823 C.3 1 noname -0.0561 23 C17 6.0392 -3.7061 0.3268 C.2 1 noname 0.0407 24 C18 4.4316 -5.4501 0.1090 C.3 1 noname 0.1004 25 C19 4.1171 -6.3379 1.2246 C.3 1 noname -0.0195 26 C20 7.8864 13.3027 4.4623 C.3 1 noname -0.0654 27 C21 5.3531 -6.4997 2.1118 C.3 1 noname 0.0230 28 C22 3.1956 -5.2882 -0.7781 C.2 1 noname 0.1440 29 C23 5.0385 -7.3875 3.2274 C.2 1 noname 0.0325 30 H1 3.0867 0.3872 -0.0852 H 1 noname 0.0266 31 H2 3.4628 0.4465 1.6535 H 1 noname 0.0266 32 H3 4.4032 2.4582 -0.4407 H 1 noname 0.0267 33 H4 4.7794 2.5175 1.2981 H 1 noname 0.0267 34 H5 5.5060 0.2221 -0.6030 H 1 noname 0.0267 35 H6 5.8822 0.2815 1.1358 H 1 noname 0.0267 36 H7 1.9839 2.6233 0.0770 H 1 noname 0.0270 37 H8 2.3600 2.6826 1.8158 H 1 noname 0.0270 38 H9 3.8953 10.5333 2.8624 H 1 noname 0.0266 39 H10 4.8842 9.2521 3.6033 H 1 noname 0.0266 40 H11 4.2643 9.5255 0.6271 H 1 noname 0.0267 41 H12 5.2532 8.2443 1.3679 H 1 noname 0.0267 42 H13 4.1895 -1.8488 -0.2475 H 1 noname 0.0271 43 H14 4.5656 -1.7895 1.4913 H 1 noname 0.0271 44 H15 5.8425 11.2517 1.5056 H 1 noname 0.0266 45 H16 6.8314 9.9706 2.2465 H 1 noname 0.0266 46 H17 2.3171 8.8070 1.9839 H 1 noname 0.0270 47 H18 3.3061 7.5259 2.7247 H 1 noname 0.0270 48 H19 3.3004 4.6942 -0.2784 H 1 noname 0.0309 49 H20 3.6765 4.7536 1.4603 H 1 noname 0.0309 50 H21 2.6861 7.7993 -0.2515 H 1 noname 0.0309 51 H22 3.6751 6.5181 0.4894 H 1 noname 0.0309 52 H23 5.4735 12.2595 3.7410 H 1 noname 0.0266 53 H24 6.4624 10.9783 4.4818 H 1 noname 0.0266 54 H25 6.6088 -2.0139 -0.7652 H 1 noname 0.0361 55 H26 6.9850 -1.9546 0.9735 H 1 noname 0.0361 56 H27 0.8847 4.6017 1.1584 H 1 noname 0.0572 57 H28 0.8012 6.9194 1.0974 H 1 noname 0.0572 58 H29 7.4207 12.9780 2.3842 H 1 noname 0.0264 59 H30 8.4096 11.6968 3.1250 H 1 noname 0.0264 60 H31 5.2458 -5.8770 -0.4766 H 1 noname 0.0578 61 H32 4.2076 -3.6727 1.1518 H 1 noname 0.1318 62 H33 3.3029 -5.9110 1.8103 H 1 noname 0.0293 63 H34 3.8159 -7.3122 0.8399 H 1 noname 0.0293 64 H35 8.7888 13.8751 4.2475 H 1 noname 0.0230 65 H36 7.0517 13.9858 4.6195 H 1 noname 0.0230 66 H37 8.0406 12.7046 5.3604 H 1 noname 0.0230 67 H38 5.6543 -5.5254 2.4966 H 1 noname 0.0361 68 H39 6.1673 -6.9266 1.5262 H 1 noname 0.0361 69 H40 2.4462 -4.0447 -2.1916 H 1 noname 0.2213 70 H41 3.1321 -7.7056 2.6788 H 1 noname 0.1271 71 H42 3.6024 -8.5039 4.0803 H 1 noname 0.1271 @BOND 1 1 23 2 2 2 28 1 3 2 69 1 4 3 28 2 5 4 29 2 6 5 23 1 7 24 5 1 8 5 61 1 9 6 29 1 10 6 70 1 11 6 71 1 12 7 8 1 13 7 9 1 14 7 30 1 15 7 31 1 16 8 10 1 17 8 32 1 18 8 33 1 19 9 13 1 20 9 34 1 21 9 35 1 22 10 16 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 14 1 27 11 38 1 28 11 39 1 29 12 15 1 30 12 40 1 31 12 41 1 32 13 19 1 33 13 42 1 34 13 43 1 35 14 18 1 36 14 44 1 37 14 45 1 38 15 17 1 39 15 46 1 40 15 47 1 41 16 20 1 42 16 48 1 43 16 49 1 44 17 21 1 45 17 50 1 46 17 51 1 47 18 22 1 48 18 52 1 49 18 53 1 50 19 23 1 51 19 54 1 52 19 55 1 53 20 21 2 54 20 56 1 55 21 57 1 56 22 26 1 57 22 58 1 58 22 59 1 59 24 25 1 60 24 28 1 61 24 60 1 62 25 27 1 63 25 62 1 64 25 63 1 65 26 64 1 66 26 65 1 67 26 66 1 68 27 29 1 69 27 67 1 70 27 68 1 @SUBSTRUCTURE 1 noname 1