@MOLECULE 91617908 89 93 1 SMALL USER_CHARGES @ATOM 1 O1 4.3508 1.6866 1.5283 O.3 1 noname -0.2052 2 O2 5.8217 2.9739 0.4094 O.2 1 noname -0.2582 3 C1 1.4498 -0.3256 0.5221 C.3 1 noname -0.0229 4 C2 0.1734 -1.1519 -0.0577 C.3 1 noname -0.0143 5 C3 -2.2970 -2.7328 -0.6348 C.3 1 noname -0.0082 6 C4 0.9400 1.1147 0.9984 C.3 1 noname -0.0326 7 C5 -1.1942 -0.8127 0.5502 C.2 1 noname -0.0659 8 C6 -2.3050 -1.5210 0.1666 C.2 1 noname -0.0652 9 C7 -3.0347 -2.0966 -1.8317 C.3 1 noname -0.0293 10 C8 0.3001 -2.7099 -0.2088 C.3 1 noname -0.0453 11 C9 -0.9159 -3.3476 -0.9512 C.3 1 noname -0.0432 12 C10 2.6127 -0.1050 -0.5353 C.3 1 noname -0.0445 13 C11 -0.1493 1.0404 2.0632 C.3 1 noname -0.0460 14 C12 -1.3669 0.3503 1.4402 C.3 1 noname -0.0311 15 C13 -3.6692 -1.0015 0.2385 C.3 1 noname -0.0309 16 C14 -4.0139 -1.0445 -1.2457 C.3 1 noname -0.0456 17 C15 2.0001 2.1033 1.5572 C.3 1 noname -0.0227 18 C16 -3.8281 -3.1743 -2.5732 C.3 1 noname -0.0405 19 C17 2.2042 -1.1100 1.6577 C.3 1 noname -0.0588 20 C18 3.2723 1.3217 -0.6205 C.3 1 noname -0.0255 21 C19 -3.0892 -3.9915 -0.1585 C.3 1 noname -0.0556 22 C20 3.2844 2.1394 0.7106 C.3 1 noname 0.0680 23 C21 -4.5595 -2.5435 -3.7598 C.3 1 noname -0.0501 24 C22 -2.8705 -4.2545 -3.0801 C.3 1 noname -0.0622 25 C23 -5.3529 -3.6213 -4.5013 C.3 1 noname -0.0502 26 C24 -6.0843 -2.9905 -5.6879 C.3 1 noname -0.0419 27 C25 5.6026 2.1478 1.3216 C.2 1 noname 0.0879 28 C26 -5.0646 -2.3621 -6.6400 C.3 1 noname -0.0445 29 C27 -6.8777 -4.0682 -6.4294 C.3 1 noname -0.0623 30 C28 6.6479 1.7040 2.1231 C.2 1 noname -0.0033 31 C29 -5.7960 -1.7313 -7.8266 C.3 1 noname -0.0625 32 C30 -4.1070 -3.4423 -7.1469 C.3 1 noname -0.0625 33 C31 6.4043 0.7854 3.1374 C.2 1 noname -0.0060 34 C32 7.9369 2.1788 1.9103 C.2 1 noname -0.0060 35 C33 7.4496 0.3415 3.9390 C.2 1 noname -0.0428 36 C34 8.9822 1.7350 2.7119 C.2 1 noname -0.0428 37 C35 8.7386 0.8164 3.7262 C.2 1 noname -0.0355 38 H1 0.1119 -0.8230 -1.1022 H 1 noname 0.0354 39 H2 0.5234 1.6375 0.1181 H 1 noname 0.0309 40 H3 -2.3048 -1.5823 -2.4569 H 1 noname 0.0314 41 H4 0.4023 -3.1634 0.7772 H 1 noname 0.0273 42 H5 1.2268 -2.9615 -0.7245 H 1 noname 0.0273 43 H6 -0.9413 -4.4192 -0.7533 H 1 noname 0.0276 44 H7 -0.7458 -3.1523 -2.0100 H 1 noname 0.0276 45 H8 2.2661 -0.4047 -1.5244 H 1 noname 0.0273 46 H9 3.3889 -0.8143 -0.2482 H 1 noname 0.0273 47 H10 -0.4227 2.0487 2.3741 H 1 noname 0.0273 48 H11 0.2429 0.4806 2.9122 H 1 noname 0.0273 49 H12 -2.0856 0.1056 2.2224 H 1 noname 0.0313 50 H13 -1.8909 1.0795 0.8223 H 1 noname 0.0313 51 H14 -4.2992 -1.7083 0.7784 H 1 noname 0.0313 52 H15 -3.7504 -0.0010 0.6634 H 1 noname 0.0313 53 H16 -5.0391 -1.3930 -1.3706 H 1 noname 0.0273 54 H17 -3.8560 -0.0905 -1.7487 H 1 noname 0.0273 55 H18 1.5715 3.1041 1.6099 H 1 noname 0.0296 56 H19 2.2962 1.8026 2.5622 H 1 noname 0.0296 57 H20 -4.5545 -3.6220 -1.8950 H 1 noname 0.0303 58 H21 3.0474 -0.5163 2.0108 H 1 noname 0.0236 59 H22 1.5203 -1.2981 2.4853 H 1 noname 0.0236 60 H23 2.5678 -2.0591 1.2638 H 1 noname 0.0236 61 H24 2.7802 1.9036 -1.3998 H 1 noname 0.0293 62 H25 4.2949 1.2191 -0.9836 H 1 noname 0.0293 63 H26 -2.9650 -4.7951 -0.8844 H 1 noname 0.0239 64 H27 -4.1467 -3.7429 -0.0691 H 1 noname 0.0239 65 H28 -2.7088 -4.3151 0.8103 H 1 noname 0.0239 66 H29 3.4636 3.1889 0.4840 H 1 noname 0.0609 67 H30 -5.2418 -1.7740 -3.3987 H 1 noname 0.0269 68 H31 -3.8331 -2.0959 -4.4381 H 1 noname 0.0269 69 H32 -3.4357 -5.0224 -3.6084 H 1 noname 0.0233 70 H33 -2.3494 -4.7039 -2.2348 H 1 noname 0.0233 71 H34 -2.1440 -3.8069 -3.7584 H 1 noname 0.0233 72 H35 -6.0793 -4.0690 -3.8231 H 1 noname 0.0269 73 H36 -4.6707 -4.3908 -4.8625 H 1 noname 0.0269 74 H37 -6.7665 -2.2209 -5.3268 H 1 noname 0.0302 75 H38 -4.4994 -1.5943 -6.1117 H 1 noname 0.0300 76 H39 -7.3988 -3.6188 -7.2748 H 1 noname 0.0233 77 H40 -7.6041 -4.5159 -5.7512 H 1 noname 0.0233 78 H41 -6.1954 -4.8378 -6.7906 H 1 noname 0.0233 79 H42 -3.3806 -2.9946 -7.8251 H 1 noname 0.0233 80 H43 -5.0696 -1.2836 -8.5048 H 1 noname 0.0233 81 H44 -6.4783 -0.9617 -7.4654 H 1 noname 0.0233 82 H45 -6.3613 -2.4991 -8.3548 H 1 noname 0.0233 83 H46 -4.6722 -4.2101 -7.6752 H 1 noname 0.0233 84 H47 -3.5859 -3.8917 -6.3015 H 1 noname 0.0233 85 H48 5.4585 0.4369 3.2936 H 1 noname 0.0631 86 H49 8.1156 2.8530 1.1660 H 1 noname 0.0631 87 H50 7.2709 -0.3326 4.6833 H 1 noname 0.0622 88 H51 9.9280 2.0835 2.5557 H 1 noname 0.0622 89 H52 9.5056 0.4907 4.3143 H 1 noname 0.0622 @BOND 1 22 1 1 2 1 27 1 3 2 27 2 4 3 4 1 5 3 6 1 6 3 12 1 7 3 19 1 8 4 7 1 9 4 10 1 10 4 38 1 11 5 8 1 12 5 9 1 13 5 11 1 14 5 21 1 15 6 13 1 16 6 17 1 17 6 39 1 18 7 8 2 19 7 14 1 20 8 15 1 21 9 16 1 22 9 18 1 23 9 40 1 24 10 11 1 25 10 41 1 26 10 42 1 27 11 43 1 28 11 44 1 29 12 20 1 30 12 45 1 31 12 46 1 32 13 14 1 33 13 47 1 34 13 48 1 35 14 49 1 36 14 50 1 37 15 16 1 38 15 51 1 39 15 52 1 40 16 53 1 41 16 54 1 42 17 22 1 43 17 55 1 44 17 56 1 45 18 23 1 46 18 24 1 47 18 57 1 48 19 58 1 49 19 59 1 50 19 60 1 51 20 22 1 52 20 61 1 53 20 62 1 54 21 63 1 55 21 64 1 56 21 65 1 57 22 66 1 58 23 25 1 59 23 67 1 60 23 68 1 61 24 69 1 62 24 70 1 63 24 71 1 64 25 26 1 65 25 72 1 66 25 73 1 67 26 28 1 68 26 29 1 69 26 74 1 70 27 30 1 71 28 31 1 72 28 32 1 73 28 75 1 74 29 76 1 75 29 77 1 76 29 78 1 77 30 33 2 78 30 34 1 79 31 80 1 80 31 81 1 81 31 82 1 82 32 79 1 83 32 83 1 84 32 84 1 85 33 35 1 86 33 85 1 87 34 36 2 88 34 86 1 89 35 37 2 90 35 87 1 91 36 37 1 92 36 88 1 93 37 89 1 @SUBSTRUCTURE 1 noname 1