@MOLECULE 91668174 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.0823 5.5130 -5.0978 O.2 1 noname -0.2962 2 O2 -1.9447 6.6196 -1.0749 O.3 1 noname -0.2651 3 O3 -0.7742 8.4565 -2.7623 O.3 1 noname -0.2662 4 N1 4.3490 -1.0507 -5.2959 N.3 1 noname -0.2990 5 C1 2.4469 1.0308 -4.3375 C.3 1 noname -0.0383 6 C2 2.2232 2.5142 -4.7951 C.3 1 noname -0.0399 7 C3 2.4386 3.5513 -3.6605 C.3 1 noname 0.0266 8 C4 1.9706 -0.0344 -5.3878 C.3 1 noname -0.0375 9 C5 3.8754 0.8505 -3.7029 C.3 1 noname -0.0375 10 C6 2.8834 -1.2864 -5.5068 C.3 1 noname -0.0012 11 C7 4.8762 0.2059 -4.6835 C.3 1 noname -0.0012 12 C8 1.3951 3.3258 -2.5429 C.3 1 noname -0.0169 13 C9 2.3837 4.9741 -4.2124 C.2 1 noname 0.0959 14 C10 0.7208 4.5948 -2.5304 C.2 1 noname -0.0135 15 C11 1.2996 5.5271 -3.4279 C.2 1 noname -0.0173 16 C12 5.0708 -1.3282 -6.5366 C.3 1 noname 0.0234 17 C13 -0.3909 4.9183 -1.7136 C.2 1 noname -0.0045 18 C14 0.8275 6.8606 -3.5327 C.2 1 noname 0.0208 19 C15 4.8525 -2.7183 -6.9261 C.2 1 noname -0.0487 20 C16 -0.8840 6.2464 -1.8220 C.2 1 noname 0.0449 21 C17 -0.2784 7.2020 -2.7098 C.2 1 noname 0.0385 22 C18 5.4425 -3.2171 -8.0816 C.2 1 noname -0.0531 23 C19 4.0546 -3.5428 -6.1415 C.2 1 noname -0.0531 24 C20 5.2346 -4.5405 -8.4524 C.2 1 noname -0.0595 25 C21 3.8468 -4.8662 -6.5123 C.2 1 noname -0.0595 26 C22 4.4368 -5.3651 -7.6678 C.2 1 noname -0.0613 27 C23 -3.1429 6.3637 -1.7928 C.3 1 noname 0.0424 28 C24 -0.1084 9.2690 -1.8068 C.3 1 noname 0.0424 29 H1 1.8146 0.9178 -3.4569 H 1 noname 0.0304 30 H2 1.2168 2.6218 -5.1995 H 1 noname 0.0277 31 H3 2.9309 2.7019 -5.6026 H 1 noname 0.0277 32 H4 3.4239 3.4925 -3.2085 H 1 noname 0.0390 33 H5 0.9534 -0.3474 -5.1521 H 1 noname 0.0282 34 H6 2.0162 0.4614 -6.3574 H 1 noname 0.0282 35 H7 3.7994 0.2366 -2.8054 H 1 noname 0.0282 36 H8 4.2560 1.8098 -3.3521 H 1 noname 0.0282 37 H9 2.5362 -2.0560 -4.8174 H 1 noname 0.0430 38 H10 2.7350 -1.7011 -6.5038 H 1 noname 0.0430 39 H11 5.1233 0.9179 -5.4709 H 1 noname 0.0430 40 H12 5.8424 0.0218 -4.2138 H 1 noname 0.0430 41 H13 0.6972 2.5466 -2.8492 H 1 noname 0.0323 42 H14 1.7981 3.1137 -1.5526 H 1 noname 0.0323 43 H15 4.7064 -0.6687 -7.3243 H 1 noname 0.0481 44 H16 6.1362 -1.1569 -6.3833 H 1 noname 0.0481 45 H17 -0.8133 4.2364 -1.0835 H 1 noname 0.0654 46 H18 1.2582 7.5364 -4.1637 H 1 noname 0.0658 47 H19 6.0280 -2.6121 -8.6574 H 1 noname 0.0626 48 H20 3.6216 -3.1767 -5.2936 H 1 noname 0.0626 49 H21 5.6676 -4.9066 -9.3003 H 1 noname 0.0622 50 H22 3.2613 -5.4713 -5.9366 H 1 noname 0.0622 51 H23 4.2843 -6.3362 -7.9399 H 1 noname 0.0622 52 H24 -3.9993 6.6650 -1.1896 H 1 noname 0.0535 53 H25 -3.2123 5.2990 -2.0161 H 1 noname 0.0535 54 H26 -3.1367 6.9305 -2.7238 H 1 noname 0.0535 55 H27 -0.5087 10.2820 -1.8492 H 1 noname 0.0535 56 H28 -0.2640 8.8584 -0.8092 H 1 noname 0.0535 57 H29 0.9586 9.2905 -2.0286 H 1 noname 0.0535 @BOND 1 1 13 2 2 2 20 1 3 2 27 1 4 3 21 1 5 3 28 1 6 4 10 1 7 4 11 1 8 4 16 1 9 5 6 1 10 5 8 1 11 5 9 1 12 5 29 1 13 6 7 1 14 6 30 1 15 6 31 1 16 7 12 1 17 7 13 1 18 7 32 1 19 8 10 1 20 8 33 1 21 8 34 1 22 9 11 1 23 9 35 1 24 9 36 1 25 10 37 1 26 10 38 1 27 11 39 1 28 11 40 1 29 12 14 1 30 12 41 1 31 12 42 1 32 13 15 1 33 14 15 1 34 14 17 2 35 15 18 2 36 16 19 1 37 16 43 1 38 16 44 1 39 17 20 1 40 17 45 1 41 18 21 1 42 18 46 1 43 19 22 2 44 19 23 1 45 20 21 2 46 22 24 1 47 22 47 1 48 23 25 2 49 23 48 1 50 24 26 2 51 24 49 1 52 25 26 1 53 25 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 28 57 1 @SUBSTRUCTURE 1 noname 1