@MOLECULE 76970260 69 71 1 SMALL USER_CHARGES @ATOM 1 O1 3.7638 0.5140 2.0169 O.3 1 noname -0.3927 2 O2 0.6138 -1.2765 -1.1169 O.3 1 noname -0.2078 3 O3 -1.5654 -0.7077 -1.1298 O.2 1 noname -0.2522 4 O4 1.9654 7.8533 5.6301 O.3 1 noname -0.2087 5 O5 0.9077 5.9210 6.0992 O.2 1 noname -0.2609 6 N1 0.3539 10.9548 6.8008 N.3 1 noname -0.3174 7 C1 0.0119 1.5543 1.7487 C.3 1 noname -0.0254 8 C2 0.8082 1.5846 0.3602 C.3 1 noname -0.0185 9 C3 0.7685 2.5865 2.7003 C.3 1 noname -0.0295 10 C4 2.3562 2.4270 2.7516 C.3 1 noname -0.0055 11 C5 -0.0149 1.1426 -0.9317 C.3 1 noname 0.0569 12 C6 2.2240 0.9907 0.5065 C.3 1 noname -0.0223 13 C7 -1.5016 1.9237 1.5568 C.3 1 noname -0.0472 14 C8 3.0864 1.6920 1.5593 C.3 1 noname 0.0581 15 C9 0.2366 2.9201 4.1538 C.3 1 noname -0.0457 16 C10 2.9878 3.8233 3.0867 C.3 1 noname -0.0170 17 C11 -1.3733 1.8970 -1.0090 C.3 1 noname -0.0381 18 C12 -1.8636 2.6709 0.2478 C.3 1 noname -0.0517 19 C13 -0.0828 0.1487 2.4131 C.3 1 noname -0.0591 20 C14 1.1747 3.7985 5.0557 C.3 1 noname -0.0309 21 C15 2.2119 4.5986 4.2078 C.2 1 noname -0.0179 22 C16 0.7275 1.4636 -2.2463 C.3 1 noname -0.0499 23 C17 -0.3688 -0.3520 -1.0668 C.2 1 noname 0.1422 24 C18 3.0393 4.6773 1.8183 C.3 1 noname -0.0584 25 C19 2.4302 5.8919 4.4280 C.2 1 noname 0.0551 26 C20 1.7438 6.5405 5.4066 C.2 1 noname 0.0946 27 C21 0.3837 -2.5850 -0.6157 C.3 1 noname 0.0453 28 C22 0.9195 8.6754 6.1267 C.3 1 noname 0.0692 29 C23 1.4307 10.1083 6.2895 C.3 1 noname 0.0191 30 C24 0.8423 12.3239 6.9563 C.3 1 noname -0.0163 31 H1 1.0296 2.6441 0.1685 H 1 noname 0.0320 32 H2 0.5352 3.5370 2.2002 H 1 noname 0.0312 33 H3 2.6411 1.8495 3.6475 H 1 noname 0.0338 34 H4 2.1501 -0.0702 0.7454 H 1 noname 0.0296 35 H5 2.7412 1.0401 -0.4517 H 1 noname 0.0296 36 H6 -2.1090 1.0225 1.6406 H 1 noname 0.0272 37 H7 -1.8231 2.5278 2.4052 H 1 noname 0.0272 38 H8 3.7482 2.3787 1.0075 H 1 noname 0.0603 39 H9 -0.7440 3.3908 4.0827 H 1 noname 0.0273 40 H10 0.1058 1.9841 4.6969 H 1 noname 0.0273 41 H11 4.0317 3.6996 3.3747 H 1 noname 0.0350 42 H12 -2.1523 1.2098 -1.3393 H 1 noname 0.0277 43 H13 -1.2836 2.6583 -1.7839 H 1 noname 0.0277 44 H14 -2.9439 2.8055 0.1932 H 1 noname 0.0267 45 H15 -1.3308 3.6216 0.2652 H 1 noname 0.0267 46 H16 -0.6387 0.2252 3.3476 H 1 noname 0.0236 47 H17 -0.5966 -0.5376 1.7399 H 1 noname 0.0236 48 H18 0.9206 -0.2253 2.6168 H 1 noname 0.0236 49 H19 0.5709 4.4924 5.6405 H 1 noname 0.0313 50 H20 1.7373 3.0874 5.6607 H 1 noname 0.0313 51 H21 0.1220 1.1416 -3.0935 H 1 noname 0.0241 52 H22 0.9023 2.5375 -2.3119 H 1 noname 0.0241 53 H23 1.6825 0.9384 -2.2618 H 1 noname 0.0241 54 H24 3.4781 5.6475 2.0511 H 1 noname 0.0236 55 H25 2.0291 4.8182 1.4339 H 1 noname 0.0236 56 H26 3.6473 4.1745 1.0662 H 1 noname 0.0236 57 H27 4.4326 0.7619 2.6890 H 1 noname 0.2104 58 H28 3.0924 6.3825 3.8794 H 1 noname 0.0686 59 H29 1.2847 -3.1856 -0.7409 H 1 noname 0.0536 60 H30 -0.4386 -3.0447 -1.1639 H 1 noname 0.0536 61 H31 0.1286 -2.5290 0.4426 H 1 noname 0.0536 62 H32 0.0850 8.6649 5.4256 H 1 noname 0.0586 63 H33 0.5870 8.2963 7.0930 H 1 noname 0.0586 64 H34 1.7632 10.4874 5.3231 H 1 noname 0.0451 65 H35 2.2652 10.1189 6.9906 H 1 noname 0.0451 66 H36 0.0421 10.5993 7.7068 H 1 noname 0.1219 67 H37 0.0395 12.9550 7.3375 H 1 noname 0.0391 68 H38 1.1748 12.7031 5.9900 H 1 noname 0.0391 69 H39 1.6769 12.3345 7.6574 H 1 noname 0.0391 @BOND 1 14 1 1 2 1 57 1 3 2 23 1 4 2 27 1 5 3 23 2 6 4 26 1 7 4 28 1 8 5 26 2 9 6 29 1 10 6 30 1 11 6 66 1 12 7 8 1 13 7 9 1 14 7 13 1 15 7 19 1 16 8 11 1 17 8 12 1 18 8 31 1 19 9 10 1 20 9 15 1 21 9 32 1 22 10 14 1 23 10 16 1 24 10 33 1 25 11 17 1 26 11 22 1 27 11 23 1 28 12 14 1 29 12 34 1 30 12 35 1 31 13 18 1 32 13 36 1 33 13 37 1 34 14 38 1 35 15 20 1 36 15 39 1 37 15 40 1 38 16 21 1 39 16 24 1 40 16 41 1 41 17 18 1 42 17 42 1 43 17 43 1 44 18 44 1 45 18 45 1 46 19 46 1 47 19 47 1 48 19 48 1 49 20 21 1 50 20 49 1 51 20 50 1 52 21 25 2 53 22 51 1 54 22 52 1 55 22 53 1 56 24 54 1 57 24 55 1 58 24 56 1 59 25 26 1 60 25 58 1 61 27 59 1 62 27 60 1 63 27 61 1 64 28 29 1 65 28 62 1 66 28 63 1 67 29 64 1 68 29 65 1 69 30 67 1 70 30 68 1 71 30 69 1 @SUBSTRUCTURE 1 noname 1