@MOLECULE 71397326 62 63 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4185 -3.4963 3.4243 O.3 1 noname -0.2061 2 O2 -2.5027 -4.5588 1.4402 O.2 1 noname -0.2529 3 C1 -2.0619 -1.1637 1.6042 C.3 1 noname -0.0249 4 C2 -1.7014 -0.2238 0.4092 C.3 1 noname -0.0128 5 C3 -1.3127 -2.5336 1.4812 C.3 1 noname 0.0517 6 C4 -0.8842 -2.9960 0.0483 C.3 1 noname -0.0219 7 C5 -2.0277 -0.9260 -0.8644 C.2 1 noname -0.0494 8 C6 -0.2059 0.0971 0.4459 C.3 1 noname -0.0489 9 C7 -1.6743 -0.4868 2.9204 C.3 1 noname -0.0611 10 C8 -1.5381 -2.1969 -1.0088 C.2 1 noname -0.0650 11 C9 -2.1085 -3.5820 2.1132 C.2 1 noname 0.1418 12 C10 -2.9318 -0.3350 -1.7989 C.2 1 noname -0.0433 13 C11 0.1471 1.0175 -0.7242 C.3 1 noname -0.0648 14 C12 -3.0239 1.0985 -1.9860 C.2 1 noname -0.0504 15 C13 -3.8950 -1.1688 -2.4917 C.2 1 noname -0.0504 16 C14 -3.6253 -4.0680 3.9073 C.3 1 noname 0.0564 17 C15 -4.4913 -2.9750 4.5368 C.3 1 noname -0.0289 18 C16 -5.7915 -3.5910 5.0573 C.3 1 noname -0.0511 19 C17 -6.6575 -2.4979 5.6868 C.3 1 noname -0.0532 20 C18 -4.0621 1.6841 -2.7862 C.2 1 noname -0.0586 21 C19 -4.9359 -0.6028 -3.2999 C.2 1 noname -0.0586 22 C20 -7.9577 -3.1139 6.2073 C.3 1 noname -0.0533 23 C21 -5.0026 0.8166 -3.4187 C.2 1 noname -0.0623 24 C22 -8.8237 -2.0209 6.8368 C.3 1 noname -0.0535 25 C23 -10.1239 -2.6369 7.3572 C.3 1 noname -0.0561 26 C24 -10.9899 -1.5439 7.9867 C.3 1 noname -0.0654 27 H1 -3.1296 -1.3811 1.5756 H 1 noname 0.0314 28 H2 -2.2349 0.7247 0.4716 H 1 noname 0.0355 29 H3 -0.3824 -2.4609 2.0446 H 1 noname 0.0415 30 H4 -1.1351 -4.0484 -0.0841 H 1 noname 0.0318 31 H5 0.1915 -2.9055 -0.1029 H 1 noname 0.0318 32 H6 0.0361 0.5944 1.3852 H 1 noname 0.0270 33 H7 0.3661 -0.8273 0.3665 H 1 noname 0.0270 34 H8 -1.9258 -1.1425 3.7540 H 1 noname 0.0234 35 H9 -2.2185 0.4524 3.0199 H 1 noname 0.0234 36 H10 -0.6026 -0.2880 2.9250 H 1 noname 0.0234 37 H11 -1.6305 -2.6174 -1.9003 H 1 noname 0.0579 38 H12 1.2126 1.2461 -0.6980 H 1 noname 0.0231 39 H13 -0.4249 1.9419 -0.6447 H 1 noname 0.0231 40 H14 -0.0948 0.5202 -1.6634 H 1 noname 0.0231 41 H15 -2.3360 1.7051 -1.5395 H 1 noname 0.0629 42 H16 -3.8306 -2.1828 -2.4021 H 1 noname 0.0629 43 H17 -4.1657 -4.5284 3.0803 H 1 noname 0.0573 44 H18 -3.3942 -4.8251 4.6567 H 1 noname 0.0573 45 H19 -4.7223 -2.2179 3.7875 H 1 noname 0.0290 46 H20 -3.9508 -2.5145 5.3639 H 1 noname 0.0290 47 H21 -6.3319 -4.0514 4.2303 H 1 noname 0.0267 48 H22 -5.5604 -4.3481 5.8066 H 1 noname 0.0267 49 H23 -6.8885 -1.7409 4.9375 H 1 noname 0.0266 50 H24 -6.1170 -2.0375 6.5139 H 1 noname 0.0266 51 H25 -4.1260 2.6957 -2.9000 H 1 noname 0.0622 52 H26 -5.6110 -1.2001 -3.7773 H 1 noname 0.0622 53 H27 -8.4981 -3.5744 5.3802 H 1 noname 0.0266 54 H28 -7.7266 -3.8710 6.9566 H 1 noname 0.0266 55 H29 -5.7509 1.2277 -3.9769 H 1 noname 0.0622 56 H30 -9.0547 -1.2638 6.0874 H 1 noname 0.0266 57 H31 -8.2832 -1.5605 7.6638 H 1 noname 0.0266 58 H32 -10.6643 -3.0973 6.5302 H 1 noname 0.0264 59 H33 -9.8928 -3.3940 8.1066 H 1 noname 0.0264 60 H34 -11.9162 -1.9827 8.3575 H 1 noname 0.0230 61 H35 -11.2209 -0.7868 7.2374 H 1 noname 0.0230 62 H36 -10.4494 -1.0834 8.8138 H 1 noname 0.0230 @BOND 1 1 11 1 2 1 16 1 3 2 11 2 4 3 4 1 5 3 5 1 6 3 9 1 7 3 27 1 8 4 7 1 9 4 8 1 10 4 28 1 11 5 6 1 12 5 11 1 13 5 29 1 14 6 10 1 15 6 30 1 16 6 31 1 17 7 10 2 18 7 12 1 19 8 13 1 20 8 32 1 21 8 33 1 22 9 34 1 23 9 35 1 24 9 36 1 25 10 37 1 26 12 14 2 27 12 15 1 28 13 38 1 29 13 39 1 30 13 40 1 31 14 20 1 32 14 41 1 33 15 21 2 34 15 42 1 35 16 17 1 36 16 43 1 37 16 44 1 38 17 18 1 39 17 45 1 40 17 46 1 41 18 19 1 42 18 47 1 43 18 48 1 44 19 22 1 45 19 49 1 46 19 50 1 47 20 23 2 48 20 51 1 49 21 23 1 50 21 52 1 51 22 24 1 52 22 53 1 53 22 54 1 54 23 55 1 55 24 25 1 56 24 56 1 57 24 57 1 58 25 26 1 59 25 58 1 60 25 59 1 61 26 60 1 62 26 61 1 63 26 62 1 @SUBSTRUCTURE 1 noname 1