@MOLECULE FDBD01129 128 130 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.3579 3.3749 2.2407 O.3 1 UNK -0.3398 2 O1 8.2535 1.0475 2.1864 O.3 1 UNK -0.3428 3 O2 9.4891 0.1968 0.3811 O.3 1 UNK -0.3423 4 O3 4.5011 1.2742 1.4899 O.3 1 UNK -0.3445 5 O4 8.6041 2.3857 -1.2226 O.3 1 UNK -0.3812 6 O5 2.4740 3.0250 -0.7850 O.3 1 UNK -0.3849 7 O6 1.5294 0.4015 -0.5017 O.3 1 UNK -0.4558 8 O7 10.5773 -1.5247 -2.6455 O.3 1 UNK -0.3735 9 O8 12.9444 0.0829 -2.2106 O.3 1 UNK -0.4583 10 O9 9.4698 -5.1619 1.0859 O.3 1 UNK -0.3875 11 O10 5.3883 0.0306 -2.2069 O.2 1 UNK -0.3010 12 O11 13.8937 0.9058 0.2493 O.3 1 UNK -0.4612 13 O12 -0.2509 0.3461 0.8944 O.2 1 UNK -0.2508 14 O13 12.0758 0.4089 1.5044 O.2 1 UNK -0.2507 15 O14 13.2990 2.2234 -2.8536 O.2 1 UNK -0.2512 16 N 7.1456 4.5108 0.0623 N.4 1 UNK 0.2369 17 C 7.0814 3.1075 0.5086 C.3 1 UNK 0.0393 18 C1 6.7223 2.9863 2.0100 C.3 1 UNK 0.1324 19 C2 8.4126 2.4006 0.1945 C.3 1 UNK 0.1507 20 C3 6.9674 1.5596 2.5518 C.3 1 UNK 0.0905 21 C4 8.3479 0.9686 0.7629 C.3 1 UNK 0.1911 22 C5 9.3633 -0.2448 -0.9774 C.3 1 UNK 0.0945 23 C6 2.0982 2.5600 0.5152 C.3 1 UNK 0.1070 24 C7 4.4591 2.6994 1.3470 C.3 1 UNK 0.1631 25 C8 8.3397 -1.4006 -1.0818 C.3 1 UNK -0.0053 26 C9 3.0206 3.2038 1.5682 C.3 1 UNK 0.0306 27 C10 2.2436 1.0214 0.5791 C.3 1 UNK 0.1571 28 C11 3.7361 0.6491 0.4528 C.3 1 UNK 0.0984 29 C12 10.7487 -0.7107 -1.4775 C.3 1 UNK 0.1220 30 C13 8.7931 -2.5620 -0.1766 C.3 1 UNK -0.0422 31 C14 6.8255 1.5577 4.0849 C.3 1 UNK -0.0359 32 C15 8.6434 -3.9415 -0.8559 C.3 1 UNK -0.0138 33 C16 6.9073 -0.9721 -0.7040 C.3 1 UNK 0.0081 34 C17 11.6357 0.5148 -1.8017 C.3 1 UNK 0.1415 35 C18 0.6491 2.9968 0.7997 C.3 1 UNK -0.0323 36 C19 8.0339 5.3275 0.9045 C.3 1 UNK -0.0429 37 C20 5.8099 5.1205 -0.0199 C.3 1 UNK -0.0429 38 C21 3.8973 -0.8782 0.5649 C.3 1 UNK -0.0350 39 C22 9.7187 -4.8985 -0.2986 C.3 1 UNK 0.0762 40 C23 11.7271 1.4692 -0.5897 C.3 1 UNK 0.0845 41 C24 8.7957 -3.8536 -2.3883 C.3 1 UNK -0.0598 42 C25 6.4314 0.1463 -1.5852 C.2 1 UNK 0.1207 43 C26 0.2508 0.1482 -0.2013 C.2 1 UNK 0.3078 44 C27 11.0911 -4.3105 -0.4902 C.2 1 UNK -0.0557 45 C28 11.7696 -2.2640 -2.9276 C.3 1 UNK 0.0371 46 C29 12.5784 0.8710 0.4921 C.2 1 UNK 0.3110 47 C30 -0.5590 -0.4255 -1.3279 C.3 1 UNK 0.0473 48 C31 13.6878 1.0741 -2.7152 C.2 1 UNK 0.3043 49 C32 0.0543 -1.7582 -1.7992 C.3 1 UNK -0.0367 50 C33 11.5985 -3.4285 0.3750 C.2 1 UNK -0.0636 51 C34 14.6634 0.2032 1.2356 C.3 1 UNK 0.1037 52 C35 15.0779 0.6743 -3.1144 C.3 1 UNK 0.0332 53 C36 -0.6156 -2.1941 -3.1151 C.3 1 UNK -0.0622 54 C37 -0.1649 -2.8429 -0.7280 C.3 1 UNK -0.0622 55 C38 14.7398 -1.2983 0.8879 C.3 1 UNK 0.0026 56 C39 12.9056 -2.7896 0.1744 C.2 1 UNK -0.0658 57 C40 13.4240 -1.9852 1.1043 C.2 1 UNK -0.0805 58 C41 16.0970 0.7636 1.2224 C.3 1 UNK -0.0274 59 H 8.6411 3.2968 -1.5535 H 1 UNK 0.2103 60 H1 3.3862 2.7547 -0.9739 H 1 UNK 0.2103 61 H2 8.5823 -5.5397 1.1887 H 1 UNK 0.2102 62 H3 7.5445 4.4907 -0.8763 H 1 UNK 0.2032 63 H4 6.2935 2.6244 -0.0306 H 1 UNK 0.0905 64 H5 7.3699 3.6520 2.5414 H 1 UNK 0.0681 65 H6 9.2384 2.9135 0.6416 H 1 UNK 0.0702 66 H7 6.2328 0.9197 2.1094 H 1 UNK 0.0622 67 H8 7.4873 0.4750 0.3620 H 1 UNK 0.0939 68 H9 9.0109 0.5631 -1.5841 H 1 UNK 0.0627 69 H10 4.7797 2.9257 0.3516 H 1 UNK 0.0911 70 H11 8.3091 -1.7090 -2.1059 H 1 UNK 0.0331 71 H12 2.6912 2.9310 2.5490 H 1 UNK 0.0343 72 H13 2.9914 4.2691 1.4727 H 1 UNK 0.0343 73 H14 1.8439 0.6790 1.5107 H 1 UNK 0.0789 74 H15 4.0911 0.9890 -0.4976 H 1 UNK 0.0632 75 H16 11.2316 -1.2841 -0.7140 H 1 UNK 0.0659 76 H17 8.2004 -2.5531 0.7142 H 1 UNK 0.0272 77 H18 9.8316 -2.4183 0.0373 H 1 UNK 0.0272 78 H19 7.5658 2.2012 4.5124 H 1 UNK 0.0255 79 H20 6.9614 0.5628 4.4544 H 1 UNK 0.0255 80 H21 5.8507 1.9078 4.3533 H 1 UNK 0.0255 81 H22 7.6598 -4.3052 -0.6434 H 1 UNK 0.0326 82 H23 6.8971 -0.6440 0.3144 H 1 UNK 0.0342 83 H24 6.2549 -1.8102 -0.8338 H 1 UNK 0.0342 84 H25 11.1852 1.0548 -2.6082 H 1 UNK 0.0766 85 H26 0.5815 4.0634 0.7483 H 1 UNK 0.0258 86 H27 0.3628 2.6680 1.7768 H 1 UNK 0.0258 87 H28 -0.0038 2.5625 0.0717 H 1 UNK 0.0258 88 H29 7.6429 5.3693 1.8996 H 1 UNK 0.0778 89 H30 8.0948 6.3176 0.5034 H 1 UNK 0.0778 90 H31 9.0100 4.8895 0.9229 H 1 UNK 0.0778 91 H32 5.3716 5.1520 0.9557 H 1 UNK 0.0778 92 H33 5.1913 4.5380 -0.6702 H 1 UNK 0.0778 93 H34 5.8950 6.1152 -0.4050 H 1 UNK 0.0778 94 H35 3.5392 -1.2056 1.5186 H 1 UNK 0.0256 95 H36 4.9309 -1.1361 0.4643 H 1 UNK 0.0256 96 H37 3.3338 -1.3542 -0.2103 H 1 UNK 0.0256 97 H38 9.6726 -5.8234 -0.8347 H 1 UNK 0.0640 98 H39 10.7439 1.6454 -0.2062 H 1 UNK 0.0415 99 H40 12.1710 2.3891 -0.9083 H 1 UNK 0.0415 100 H41 9.7733 -3.4915 -2.6294 H 1 UNK 0.0233 101 H42 8.0601 -3.1837 -2.7820 H 1 UNK 0.0233 102 H43 8.6594 -4.8246 -2.8166 H 1 UNK 0.0233 103 H44 6.9865 1.0126 -1.6649 H 1 UNK 0.1026 104 H45 11.6523 -4.5952 -1.3081 H 1 UNK 0.0598 105 H46 11.6194 -2.8632 -3.8013 H 1 UNK 0.0524 106 H47 12.0019 -2.8969 -2.0967 H 1 UNK 0.0524 107 H48 12.5791 -1.5847 -3.0958 H 1 UNK 0.0524 108 H49 -0.5697 0.2667 -2.1437 H 1 UNK 0.0380 109 H50 -1.5573 -0.6022 -0.9857 H 1 UNK 0.0380 110 H51 1.1043 -1.6263 -1.9571 H 1 UNK 0.0301 111 H52 11.0515 -3.1869 1.2161 H 1 UNK 0.0615 112 H53 14.2016 0.3272 2.1928 H 1 UNK 0.0734 113 H54 15.2208 -0.3671 -2.9144 H 1 UNK 0.0342 114 H55 15.7881 1.2459 -2.5542 H 1 UNK 0.0342 115 H56 15.2160 0.8590 -4.1593 H 1 UNK 0.0342 116 H57 -1.6653 -2.3253 -2.9545 H 1 UNK 0.0232 117 H58 -0.1871 -3.1175 -3.4447 H 1 UNK 0.0232 118 H59 -0.4600 -1.4425 -3.8606 H 1 UNK 0.0232 119 H60 -1.2140 -2.9782 -0.5668 H 1 UNK 0.0232 120 H61 0.3003 -2.5400 0.1867 H 1 UNK 0.0232 121 H62 0.2667 -3.7641 -1.0597 H 1 UNK 0.0232 122 H63 15.4787 -1.7608 1.5084 H 1 UNK 0.0343 123 H64 14.9972 -1.3886 -0.1468 H 1 UNK 0.0343 124 H65 13.4299 -2.9650 -0.6970 H 1 UNK 0.0614 125 H66 12.9112 -1.8332 1.9869 H 1 UNK 0.0573 126 H67 16.5261 0.6227 0.2524 H 1 UNK 0.0265 127 H68 16.6876 0.2496 1.9518 H 1 UNK 0.0265 128 H69 16.0738 1.8080 1.4539 H 1 UNK 0.0265 @BOND 1 2 20 1 2 21 2 1 3 24 4 1 4 4 28 1 5 7 43 1 6 8 45 1 7 9 48 1 8 42 11 2 9 46 12 1 10 12 51 1 11 43 13 2 12 46 14 2 13 48 15 2 14 16 36 1 15 16 37 1 16 17 16 1 17 17 18 1 18 19 17 1 19 18 1 1 20 20 18 1 21 19 5 1 22 21 19 1 23 20 31 1 24 3 21 1 25 22 3 1 26 22 25 1 27 29 22 1 28 23 6 1 29 26 23 1 30 23 27 1 31 23 35 1 32 1 24 1 33 24 26 1 34 25 30 1 35 25 33 1 36 27 7 1 37 28 27 1 38 28 38 1 39 29 8 1 40 34 29 1 41 30 32 1 42 32 39 1 43 32 41 1 44 33 42 1 45 34 9 1 46 40 34 1 47 39 10 1 48 39 44 1 49 40 46 1 50 43 47 1 51 44 50 2 52 47 49 1 53 48 52 1 54 49 53 1 55 49 54 1 56 50 56 1 57 51 55 1 58 51 58 1 59 55 57 1 60 56 57 2 61 5 59 1 62 6 60 1 63 10 61 1 64 16 62 1 65 17 63 1 66 18 64 1 67 19 65 1 68 20 66 1 69 21 67 1 70 22 68 1 71 24 69 1 72 25 70 1 73 26 71 1 74 26 72 1 75 27 73 1 76 28 74 1 77 29 75 1 78 30 76 1 79 30 77 1 80 31 78 1 81 31 79 1 82 31 80 1 83 32 81 1 84 33 82 1 85 33 83 1 86 34 84 1 87 35 85 1 88 35 86 1 89 35 87 1 90 36 88 1 91 36 89 1 92 36 90 1 93 37 91 1 94 37 92 1 95 37 93 1 96 38 94 1 97 38 95 1 98 38 96 1 99 39 97 1 100 40 98 1 101 40 99 1 102 41 100 1 103 41 101 1 104 41 102 1 105 42 103 1 106 44 104 1 107 45 105 1 108 45 106 1 109 45 107 1 110 47 108 1 111 47 109 1 112 49 110 1 113 50 111 1 114 51 112 1 115 52 113 1 116 52 114 1 117 52 115 1 118 53 116 1 119 53 117 1 120 53 118 1 121 54 119 1 122 54 120 1 123 54 121 1 124 55 122 1 125 55 123 1 126 56 124 1 127 57 125 1 128 58 126 1 129 58 127 1 130 58 128 1