@MOLECULE DB04372 134 133 1 SMALL USER_CHARGES @ATOM 1 P1 1.5698 -1.5625 1.8141 P 1 noname -0.1425 2 O1 0.7529 -2.7431 1.9256 O.2 1 noname -0.3668 3 O2 1.3174 -0.8905 0.4516 O.3 1 noname -0.2516 4 O3 3.0551 -1.9536 1.9263 O.3 1 noname -0.2489 5 O4 1.2105 -0.5809 2.9450 O.3 1 noname -0.3668 6 C1 2.1230 0.2737 0.3416 C.3 1 noname 0.0790 7 C2 3.2878 -2.5732 3.1826 C.3 1 noname 0.0977 8 C3 1.8723 0.9413 -1.0121 C.3 1 noname 0.1144 9 C4 4.7634 -2.9617 3.2941 C.3 1 noname 0.0135 10 O5 2.2036 0.0362 -2.0549 O.3 1 noname -0.2013 11 C5 2.7403 2.1957 -1.1306 C.3 1 noname 0.0855 12 N1 5.0030 -3.5997 4.5875 N.4 1 noname 0.0079 13 C6 1.2614 -0.3427 -2.9445 C.2 1 noname 0.1421 14 O6 2.5076 2.8153 -2.3869 O.3 1 noname -0.2051 15 C7 6.4131 -3.9709 4.6941 C.3 1 noname -0.0214 16 C8 4.6620 -2.6678 5.6612 C.3 1 noname -0.0214 17 C9 4.1736 -4.7983 4.7008 C.3 1 noname -0.0214 18 O7 1.5530 -1.1394 -3.8624 O.2 1 noname -0.2537 19 C10 -0.0980 0.1782 -2.8344 C.3 1 noname 0.0337 20 C11 3.1682 3.9461 -2.7145 C.2 1 noname 0.1407 21 C12 -1.0750 -0.9831 -2.6401 C.3 1 noname -0.0439 22 O8 2.9634 4.4916 -3.8204 O.2 1 noname -0.2540 23 C13 4.1219 4.5320 -1.7771 C.3 1 noname 0.0337 24 C14 -2.4996 -0.4372 -2.5247 C.3 1 noname -0.0528 25 C15 5.5069 4.5853 -2.4251 C.3 1 noname -0.0439 26 C16 -3.4766 -1.5985 -2.3304 C.3 1 noname -0.0533 27 C17 6.5063 5.1993 -1.4427 C.3 1 noname -0.0528 28 C18 -4.9012 -1.0526 -2.2151 C.3 1 noname -0.0530 29 C19 7.8913 5.2526 -2.0907 C.3 1 noname -0.0533 30 C20 -5.8782 -2.2139 -2.0207 C.3 1 noname -0.0498 31 C21 8.8907 5.8665 -1.1084 C.3 1 noname -0.0530 32 C22 -7.3029 -1.6681 -1.9054 C.3 1 noname -0.0350 33 C23 10.2757 5.9198 -1.7564 C.3 1 noname -0.0498 34 C24 -8.2160 -2.7535 -1.7237 C.2 1 noname -0.0870 35 C25 11.2751 6.5338 -0.7740 C.3 1 noname -0.0350 36 C26 -9.5181 -2.5132 -1.5989 C.2 1 noname -0.0859 37 C27 12.5696 6.5836 -1.3797 C.2 1 noname -0.0870 38 C28 -10.0051 -1.1695 -1.6463 C.3 1 noname -0.0169 39 C29 13.6010 7.0828 -0.7044 C.2 1 noname -0.0859 40 C30 -11.4265 -1.1719 -1.4902 C.2 1 noname -0.0859 41 C31 13.4154 7.5698 0.6272 C.3 1 noname -0.0169 42 C32 -12.0988 -0.0243 -1.5025 C.2 1 noname -0.0870 43 C33 14.6618 8.0514 1.1366 C.2 1 noname -0.0859 44 C34 -11.4001 1.2118 -1.6719 C.3 1 noname -0.0350 45 C35 14.7280 8.5542 2.3661 C.2 1 noname -0.0870 46 C36 -12.3997 2.3699 -1.6492 C.3 1 noname -0.0498 47 C37 13.5528 8.6132 3.1787 C.3 1 noname -0.0350 48 C38 -11.6522 3.6925 -1.8304 C.3 1 noname -0.0532 49 C39 13.9010 9.2296 4.5351 C.3 1 noname -0.0498 50 C40 -12.6518 4.8506 -1.8076 C.3 1 noname -0.0561 51 C41 12.6435 9.2928 5.4044 C.3 1 noname -0.0532 52 C42 -11.9043 6.1732 -1.9889 C.3 1 noname -0.0654 53 C43 12.9917 9.9092 6.7608 C.3 1 noname -0.0561 54 C44 11.7343 9.9723 7.6302 C.3 1 noname -0.0654 55 H1 1.7682 0.9476 1.1213 H 1 noname 0.0593 56 H2 3.1529 -0.0829 0.3566 H 1 noname 0.0593 57 H3 3.0837 -1.8047 3.9281 H 1 noname 0.0633 58 H4 2.6975 -3.4894 3.1687 H 1 noname 0.0633 59 H5 0.8165 1.1731 -1.1521 H 1 noname 0.0658 60 H6 4.9601 -3.7254 2.5417 H 1 noname 0.0964 61 H7 5.3463 -2.0407 3.3011 H 1 noname 0.0964 62 H8 2.3996 2.9137 -0.3847 H 1 noname 0.0601 63 H9 3.7844 1.8832 -1.1494 H 1 noname 0.0601 64 H10 6.6911 -4.0441 5.7455 H 1 noname 0.0902 65 H11 6.5731 -4.9334 4.2081 H 1 noname 0.0902 66 H12 7.0263 -3.2121 4.2081 H 1 noname 0.0902 67 H13 4.3789 -3.2280 6.5523 H 1 noname 0.0902 68 H14 5.5246 -2.0403 5.8853 H 1 noname 0.0902 69 H15 3.8281 -2.0403 5.3464 H 1 noname 0.0902 70 H16 4.0128 -5.0307 5.7536 H 1 noname 0.0902 71 H17 3.2130 -4.6225 4.2167 H 1 noname 0.0902 72 H18 4.6767 -5.6353 4.2167 H 1 noname 0.0902 73 H19 -0.1160 0.7793 -1.9253 H 1 noname 0.0372 74 H20 -0.3214 0.6388 -3.7967 H 1 noname 0.0372 75 H21 -1.0396 -1.5799 -3.5514 H 1 noname 0.0272 76 H22 -0.8342 -1.4395 -1.6800 H 1 noname 0.0272 77 H23 3.7933 5.5590 -1.6177 H 1 noname 0.0372 78 H24 4.1784 3.8411 -0.9359 H 1 noname 0.0372 79 H25 -2.5351 0.1597 -1.6134 H 1 noname 0.0267 80 H26 -2.7404 0.0192 -3.4848 H 1 noname 0.0267 81 H27 5.8184 3.5534 -2.5871 H 1 noname 0.0272 82 H28 5.4333 5.2713 -3.2690 H 1 noname 0.0272 83 H29 -3.4412 -2.1954 -3.2418 H 1 noname 0.0266 84 H30 -3.2358 -2.0549 -1.3703 H 1 noname 0.0266 85 H31 6.1948 6.2312 -1.2807 H 1 noname 0.0267 86 H32 6.5800 4.5133 -0.5988 H 1 noname 0.0267 87 H33 -4.9367 -0.4558 -1.3037 H 1 noname 0.0267 88 H34 -5.1420 -0.5962 -3.1752 H 1 noname 0.0267 89 H35 8.2028 4.2207 -2.2528 H 1 noname 0.0266 90 H36 7.8177 5.9385 -2.9346 H 1 noname 0.0266 91 H37 -5.8428 -2.8108 -2.9321 H 1 noname 0.0270 92 H38 -5.6374 -2.6704 -1.0606 H 1 noname 0.0270 93 H39 8.5792 6.8984 -0.9463 H 1 noname 0.0267 94 H40 8.9644 5.1805 -0.2645 H 1 noname 0.0267 95 H41 -7.3631 -1.0782 -0.9908 H 1 noname 0.0309 96 H42 -7.5685 -1.2186 -2.8622 H 1 noname 0.0309 97 H43 10.5872 4.8879 -1.9184 H 1 noname 0.0270 98 H44 10.2021 6.6058 -2.6003 H 1 noname 0.0270 99 H45 -7.9093 -3.7985 -1.6790 H 1 noname 0.0572 100 H46 10.9886 7.5724 -0.6091 H 1 noname 0.0309 101 H47 11.3737 5.8546 0.0728 H 1 noname 0.0309 102 H48 -10.1608 -3.3831 -1.4631 H 1 noname 0.0575 103 H49 12.7770 6.2293 -2.3894 H 1 noname 0.0572 104 H50 -9.5940 -0.6551 -0.7777 H 1 noname 0.0353 105 H51 -9.7993 -0.7955 -2.6492 H 1 noname 0.0353 106 H52 14.5602 7.0925 -1.2219 H 1 noname 0.0575 107 H53 -12.0171 -2.0783 -1.3574 H 1 noname 0.0575 108 H54 12.7503 8.4305 0.5577 H 1 noname 0.0353 109 H55 13.1354 6.7126 1.2395 H 1 noname 0.0353 110 H56 -13.1794 -0.0942 -1.3787 H 1 noname 0.0572 111 H57 15.5922 8.0346 0.5690 H 1 noname 0.0575 112 H58 -10.7564 1.3069 -0.7974 H 1 noname 0.0309 113 H59 -10.9618 1.1665 -2.6689 H 1 noname 0.0309 114 H60 15.7066 8.9040 2.6948 H 1 noname 0.0572 115 H61 -13.0413 2.2489 -2.5220 H 1 noname 0.0270 116 H62 -12.8360 2.3894 -0.6505 H 1 noname 0.0270 117 H63 12.8749 9.2946 2.6646 H 1 noname 0.0309 118 H64 13.2601 7.5767 3.3464 H 1 noname 0.0309 119 H65 -11.0106 3.8135 -0.9576 H 1 noname 0.0266 120 H66 -11.2159 3.6730 -2.8291 H 1 noname 0.0266 121 H67 14.5888 8.5413 5.0262 H 1 noname 0.0270 122 H68 14.2037 10.2592 4.3444 H 1 noname 0.0270 123 H69 -13.2934 4.7296 -2.6804 H 1 noname 0.0264 124 H70 -13.0881 4.8700 -0.8090 H 1 noname 0.0264 125 H71 11.9557 9.9810 4.9133 H 1 noname 0.0266 126 H72 12.3408 8.2632 5.5951 H 1 noname 0.0266 127 H73 -11.6669 6.5932 -1.0115 H 1 noname 0.0230 128 H74 -10.9819 5.9963 -2.5422 H 1 noname 0.0230 129 H75 -12.5315 6.8722 -2.5422 H 1 noname 0.0230 130 H76 13.6796 9.2209 7.2519 H 1 noname 0.0264 131 H77 13.2945 10.9388 6.5701 H 1 noname 0.0264 132 H78 12.0189 9.9580 8.6823 H 1 noname 0.0230 133 H79 11.1888 10.8908 7.4138 H 1 noname 0.0230 134 H80 11.0995 9.1131 7.4138 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 12 17 1 17 13 18 2 18 13 19 1 19 14 20 1 20 19 21 1 21 20 22 2 22 20 23 1 23 21 24 1 24 23 25 1 25 24 26 1 26 25 27 1 27 26 28 1 28 27 29 1 29 28 30 1 30 29 31 1 31 30 32 1 32 31 33 1 33 32 34 1 34 33 35 1 35 34 36 2 36 35 37 1 37 36 38 1 38 37 39 2 39 38 40 1 40 39 41 1 41 40 42 2 42 41 43 1 43 42 44 1 44 43 45 2 45 44 46 1 46 45 47 1 47 46 48 1 48 47 49 1 49 48 50 1 50 49 51 1 51 50 52 1 52 51 53 1 53 53 54 1 54 6 55 1 55 6 56 1 56 7 57 1 57 7 58 1 58 8 59 1 59 9 60 1 60 9 61 1 61 11 62 1 62 11 63 1 63 15 64 1 64 15 65 1 65 15 66 1 66 16 67 1 67 16 68 1 68 16 69 1 69 17 70 1 70 17 71 1 71 17 72 1 72 19 73 1 73 19 74 1 74 21 75 1 75 21 76 1 76 23 77 1 77 23 78 1 78 24 79 1 79 24 80 1 80 25 81 1 81 25 82 1 82 26 83 1 83 26 84 1 84 27 85 1 85 27 86 1 86 28 87 1 87 28 88 1 88 29 89 1 89 29 90 1 90 30 91 1 91 30 92 1 92 31 93 1 93 31 94 1 94 32 95 1 95 32 96 1 96 33 97 1 97 33 98 1 98 34 99 1 99 35 100 1 100 35 101 1 101 36 102 1 102 37 103 1 103 38 104 1 104 38 105 1 105 39 106 1 106 40 107 1 107 41 108 1 108 41 109 1 109 42 110 1 110 43 111 1 111 44 112 1 112 44 113 1 113 45 114 1 114 46 115 1 115 46 116 1 116 47 117 1 117 47 118 1 118 48 119 1 119 48 120 1 120 49 121 1 121 49 122 1 122 50 123 1 123 50 124 1 124 51 125 1 125 51 126 1 126 52 127 1 127 52 128 1 128 52 129 1 129 53 130 1 130 53 131 1 131 54 132 1 132 54 133 1 133 54 134 1 @SUBSTRUCTURE 1 noname 1