@MOLECULE 91800252 55 54 1 SMALL USER_CHARGES @ATOM 1 O1 0.9141 0.0086 -2.5558 O.3 1 noname -0.3927 2 O2 0.1605 -11.7910 0.7468 O.3 1 noname -0.2189 3 O3 -1.2189 -11.0312 -0.8396 O.2 1 noname -0.2559 4 C1 -1.1121 0.9912 -3.4975 C.3 1 noname -0.0267 5 C2 -0.5264 0.9199 -4.8897 C.3 1 noname -0.0508 6 C3 -0.5034 -0.1321 -2.6520 C.3 1 noname 0.0576 7 C4 -1.1393 2.0415 -5.7248 C.3 1 noname -0.0532 8 C5 -0.5446 1.9896 -7.1387 C.3 1 noname -0.0535 9 C6 -1.0777 -0.0102 -1.2374 C.3 1 noname -0.0088 10 C7 -1.6473 -4.6596 0.2997 C.3 1 noname -0.0530 11 C8 -2.5242 -3.6737 -0.4977 C.3 1 noname -0.0498 12 C9 -1.8192 -6.0463 -0.2918 C.3 1 noname -0.0533 13 C10 -1.1497 3.1154 -7.9948 C.3 1 noname -0.0561 14 C11 -2.3876 -2.2979 0.1525 C.3 1 noname -0.0350 15 C12 -0.9573 -7.0219 0.5193 C.3 1 noname -0.0528 16 C13 -2.5218 -0.2754 -1.2255 C.2 1 noname -0.0868 17 C14 -3.1087 -1.3071 -0.6197 C.2 1 noname -0.0875 18 C15 -1.1325 -8.4031 -0.0627 C.3 1 noname -0.0439 19 C16 -0.5716 3.0884 -9.4180 C.3 1 noname -0.0654 20 C17 -0.2823 -9.4196 0.6888 C.3 1 noname 0.0335 21 C18 -0.4722 -10.7686 0.1384 C.2 1 noname 0.1348 22 H1 -2.1903 0.8632 -3.5862 H 1 noname 0.0293 23 H2 -0.8989 1.9457 -3.0108 H 1 noname 0.0293 24 H3 -0.7592 -0.0552 -5.3303 H 1 noname 0.0267 25 H4 0.5554 1.0454 -4.8267 H 1 noname 0.0267 26 H5 -0.7442 -1.1251 -3.0649 H 1 noname 0.0603 27 H6 -2.2270 1.9123 -5.7708 H 1 noname 0.0266 28 H7 -0.9146 3.0073 -5.2582 H 1 noname 0.0266 29 H8 -0.7720 1.0104 -7.5797 H 1 noname 0.0266 30 H9 0.5443 2.1088 -7.0659 H 1 noname 0.0266 31 H10 -0.9137 0.9685 -0.7596 H 1 noname 0.0336 32 H11 -0.4480 -0.6910 -0.6743 H 1 noname 0.0336 33 H12 -1.9623 -4.6299 1.3504 H 1 noname 0.0267 34 H13 -0.5925 -4.3460 0.2389 H 1 noname 0.0267 35 H14 -3.5813 -3.9534 -0.4535 H 1 noname 0.0270 36 H15 -2.1850 -3.6263 -1.5441 H 1 noname 0.0270 37 H16 -2.8797 -6.3219 -0.2335 H 1 noname 0.0266 38 H17 -1.5010 -6.0277 -1.3428 H 1 noname 0.0266 39 H18 -2.2353 2.9886 -8.0429 H 1 noname 0.0264 40 H19 -0.9260 4.0811 -7.5318 H 1 noname 0.0264 41 H20 -2.7469 -2.2396 1.1903 H 1 noname 0.0309 42 H21 -1.3152 -2.1475 0.2344 H 1 noname 0.0309 43 H22 -1.2871 -7.0208 1.5582 H 1 noname 0.0267 44 H23 0.0976 -6.7495 0.4857 H 1 noname 0.0267 45 H24 -3.1370 0.3518 -1.7171 H 1 noname 0.0573 46 H25 -4.1078 -1.3954 -0.7077 H 1 noname 0.0572 47 H26 -2.1818 -8.6920 -0.0031 H 1 noname 0.0272 48 H27 -0.8335 -8.4202 -1.1108 H 1 noname 0.0272 49 H28 1.2786 -0.7202 -2.0114 H 1 noname 0.2104 50 H29 -1.0139 3.8932 -10.0051 H 1 noname 0.0230 51 H30 -0.8000 2.1303 -9.8848 H 1 noname 0.0230 52 H31 0.5092 3.2226 -9.3738 H 1 noname 0.0230 53 H32 -0.5582 -9.4153 1.7433 H 1 noname 0.0372 54 H33 0.7789 -9.1723 0.6633 H 1 noname 0.0372 55 H34 -0.1670 -12.7064 0.6134 H 1 noname 0.2213 @BOND 1 6 1 1 2 1 49 1 3 2 21 1 4 2 55 1 5 3 21 2 6 4 5 1 7 4 6 1 8 4 22 1 9 4 23 1 10 5 7 1 11 5 24 1 12 5 25 1 13 6 9 1 14 6 26 1 15 7 8 1 16 7 27 1 17 7 28 1 18 8 13 1 19 8 29 1 20 8 30 1 21 9 16 1 22 9 31 1 23 9 32 1 24 10 11 1 25 10 12 1 26 10 33 1 27 10 34 1 28 11 14 1 29 11 35 1 30 11 36 1 31 12 15 1 32 12 37 1 33 12 38 1 34 13 19 1 35 13 39 1 36 13 40 1 37 14 17 1 38 14 41 1 39 14 42 1 40 15 18 1 41 15 43 1 42 15 44 1 43 16 17 2 44 16 45 1 45 17 46 1 46 18 20 1 47 18 47 1 48 18 48 1 49 19 50 1 50 19 51 1 51 19 52 1 52 20 21 1 53 20 53 1 54 20 54 1 @SUBSTRUCTURE 1 noname 1