@MOLECULE DB02306 132 131 1 SMALL USER_CHARGES @ATOM 1 P1 2.7120 -0.5406 -0.7890 P 1 noname -0.1425 2 O1 3.6837 0.1178 -1.6232 O.2 1 noname -0.3668 3 O2 1.9432 0.5115 0.0319 O.3 1 noname -0.2516 4 O3 3.4296 -1.5126 0.1659 O.3 1 noname -0.2489 5 O4 1.7239 -1.3246 -1.6725 O.3 1 noname -0.3668 6 C1 0.9850 -0.1377 0.8546 C.3 1 noname 0.0790 7 C2 4.1385 -2.4827 -0.5910 C.3 1 noname 0.0977 8 C3 0.2213 0.9075 1.6701 C.3 1 noname 0.1144 9 C4 4.8514 -3.4484 0.3576 C.3 1 noname 0.0135 10 O5 -0.7369 0.2583 2.4927 O.3 1 noname -0.2013 11 C5 -0.4917 1.8733 0.7214 C.3 1 noname 0.0855 12 N1 5.5813 -4.4472 -0.4216 N.4 1 noname 0.0079 13 C6 -0.3356 -0.6440 3.4132 C.2 1 noname 0.1421 14 O6 -1.2006 2.8433 1.4783 O.3 1 noname -0.2051 15 C7 6.2625 -5.3700 0.4849 C.3 1 noname -0.0214 16 C8 4.6432 -5.1915 -1.2604 C.3 1 noname -0.0214 17 C9 6.5678 -3.7788 -1.2686 C.3 1 noname -0.0214 18 O7 -1.1791 -1.2155 4.1374 O.2 1 noname -0.2537 19 C10 1.0836 -0.9524 3.5628 C.3 1 noname 0.0337 20 C11 -1.9090 3.8048 0.8489 C.2 1 noname 0.1407 21 C12 1.5310 -0.6167 4.9869 C.3 1 noname -0.0439 22 O8 -2.5330 4.6587 1.5152 O.2 1 noname -0.2540 23 C13 -1.9464 3.8472 -0.6100 C.3 1 noname 0.0337 24 C14 3.0183 -0.9399 5.1437 C.3 1 noname -0.0528 25 C15 -3.3929 3.7038 -1.0875 C.3 1 noname -0.0439 26 C16 3.4657 -0.6042 6.5678 C.3 1 noname -0.0533 27 C17 -3.4321 3.7483 -2.6164 C.3 1 noname -0.0528 28 C18 4.9530 -0.9274 6.7245 C.3 1 noname -0.0530 29 C19 -4.8786 3.6049 -3.0938 C.3 1 noname -0.0533 30 C20 5.4005 -0.5917 8.1486 C.3 1 noname -0.0498 31 C21 -4.9177 3.6493 -4.6227 C.3 1 noname -0.0533 32 C22 6.8877 -0.9149 8.3054 C.3 1 noname -0.0350 33 C23 -6.3642 3.5059 -5.1002 C.3 1 noname -0.0533 34 C24 7.3059 -0.6011 9.6364 C.2 1 noname -0.0870 35 C25 -6.4034 3.5504 -6.6290 C.3 1 noname -0.0533 36 C26 8.5689 -0.8026 10.0015 C.2 1 noname -0.0859 37 C27 -7.8499 3.4070 -7.1065 C.3 1 noname -0.0533 38 C28 9.5085 -1.3330 9.0631 C.3 1 noname -0.0169 39 C29 -7.8891 3.4514 -8.6354 C.3 1 noname -0.0533 40 C30 10.7885 -1.4569 9.6885 C.2 1 noname -0.0859 41 C31 -9.3356 3.3081 -9.1129 C.3 1 noname -0.0533 42 C32 11.8220 -1.9324 8.9995 C.2 1 noname -0.0870 43 C33 -9.3747 3.3525 -10.6417 C.3 1 noname -0.0533 44 C34 11.6532 -2.3197 7.6333 C.3 1 noname -0.0350 45 C35 -10.8212 3.2091 -11.1192 C.3 1 noname -0.0533 46 C36 12.9857 -2.8277 7.0789 C.3 1 noname -0.0498 47 C37 -10.8604 3.2536 -12.6481 C.3 1 noname -0.0535 48 C38 12.8051 -3.2420 5.6172 C.3 1 noname -0.0532 49 C39 -12.3069 3.1102 -13.1256 C.3 1 noname -0.0561 50 C40 14.1375 -3.7500 5.0627 C.3 1 noname -0.0561 51 C41 -12.3461 3.1546 -14.6544 C.3 1 noname -0.0654 52 C42 13.9569 -4.1644 3.6010 C.3 1 noname -0.0654 53 H1 0.2826 -0.6086 0.1668 H 1 noname 0.0593 54 H2 1.5631 -0.7497 1.5469 H 1 noname 0.0593 55 H3 3.3762 -3.0427 -1.1327 H 1 noname 0.0633 56 H4 4.8981 -1.9255 -1.1393 H 1 noname 0.0633 57 H5 0.8820 1.4381 2.3556 H 1 noname 0.0658 58 H6 5.6071 -2.8794 0.8993 H 1 noname 0.0964 59 H7 4.0852 -3.9966 0.9058 H 1 noname 0.0964 60 H8 0.2679 2.4304 0.1732 H 1 noname 0.0601 61 H9 -1.2540 1.3133 0.1797 H 1 noname 0.0601 62 H10 6.0534 -5.0867 1.5164 H 1 noname 0.0902 63 H11 5.9051 -6.3842 0.3070 H 1 noname 0.0902 64 H12 7.3371 -5.3270 0.3070 H 1 noname 0.0902 65 H13 3.9483 -5.7430 -0.6271 H 1 noname 0.0902 66 H14 4.0878 -4.4961 -1.8897 H 1 noname 0.0902 67 H15 5.1943 -5.8904 -1.8897 H 1 noname 0.0902 68 H16 7.3059 -3.2787 -0.6415 H 1 noname 0.0902 69 H17 7.0657 -4.5165 -1.8979 H 1 noname 0.0902 70 H18 6.0673 -3.0429 -1.8979 H 1 noname 0.0902 71 H19 1.1708 -2.0315 3.4361 H 1 noname 0.0372 72 H20 1.6095 -0.2797 2.8853 H 1 noname 0.0372 73 H21 1.4296 0.4624 5.1025 H 1 noname 0.0272 74 H22 0.9909 -1.2893 5.6532 H 1 noname 0.0272 75 H23 -1.6046 4.8437 -0.8898 H 1 noname 0.0372 76 H24 -1.3989 2.9679 -0.9496 H 1 noname 0.0372 77 H25 3.1197 -2.0190 5.0281 H 1 noname 0.0267 78 H26 3.5584 -0.2673 4.4774 H 1 noname 0.0267 79 H27 -3.7242 2.7080 -0.7931 H 1 noname 0.0272 80 H28 -3.9299 4.5838 -0.7333 H 1 noname 0.0272 81 H29 3.3643 0.4749 6.6833 H 1 noname 0.0266 82 H30 2.9256 -1.2768 7.2341 H 1 noname 0.0266 83 H31 -3.1008 4.7441 -2.9108 H 1 noname 0.0267 84 H32 -2.8951 2.8683 -2.9706 H 1 noname 0.0267 85 H33 5.0544 -2.0065 6.6090 H 1 noname 0.0267 86 H34 5.4931 -0.2548 6.0582 H 1 noname 0.0267 87 H35 -5.2099 2.6091 -2.7994 H 1 noname 0.0266 88 H36 -5.4155 4.4848 -2.7396 H 1 noname 0.0266 89 H37 5.2991 0.4874 8.2642 H 1 noname 0.0270 90 H38 4.8604 -1.2643 8.8149 H 1 noname 0.0270 91 H39 -4.5864 4.6451 -4.9171 H 1 noname 0.0266 92 H40 -4.3808 2.7694 -4.9769 H 1 noname 0.0266 93 H41 7.0089 -1.9936 8.2067 H 1 noname 0.0309 94 H42 7.4476 -0.2419 7.6560 H 1 noname 0.0309 95 H43 -6.6955 2.5101 -4.8057 H 1 noname 0.0266 96 H44 -6.9012 4.3859 -4.7460 H 1 noname 0.0266 97 H45 6.6400 -0.1950 10.3978 H 1 noname 0.0572 98 H46 -6.0721 4.5462 -6.9235 H 1 noname 0.0266 99 H47 -5.8664 2.6704 -6.9833 H 1 noname 0.0266 100 H48 8.8237 -0.5434 11.0291 H 1 noname 0.0575 101 H49 -8.1812 2.4112 -6.8121 H 1 noname 0.0266 102 H50 -8.3869 4.2869 -6.7523 H 1 noname 0.0266 103 H51 9.1768 -2.3430 8.8223 H 1 noname 0.0353 104 H52 9.6155 -0.5913 8.2716 H 1 noname 0.0353 105 H53 -7.5577 4.4472 -8.9298 H 1 noname 0.0266 106 H54 -7.3521 2.5715 -8.9896 H 1 noname 0.0266 107 H55 10.9828 -1.1798 10.7246 H 1 noname 0.0575 108 H56 -9.6669 2.3123 -8.8184 H 1 noname 0.0266 109 H57 -9.8725 4.1880 -8.7586 H 1 noname 0.0266 110 H58 12.7698 -2.0019 9.5333 H 1 noname 0.0572 111 H59 -9.0434 4.3483 -10.9362 H 1 noname 0.0266 112 H60 -8.8378 2.4726 -10.9959 H 1 noname 0.0266 113 H61 10.9557 -3.1571 7.6501 H 1 noname 0.0309 114 H62 11.3944 -1.4053 7.0994 H 1 noname 0.0309 115 H63 -11.1525 2.2133 -10.8248 H 1 noname 0.0266 116 H64 -11.3582 4.0891 -10.7650 H 1 noname 0.0266 117 H65 13.6718 -1.9807 7.0834 H 1 noname 0.0270 118 H66 13.2331 -3.7324 7.6341 H 1 noname 0.0270 119 H67 -10.5291 4.2494 -12.9425 H 1 noname 0.0266 120 H68 -10.3234 2.3736 -13.0023 H 1 noname 0.0266 121 H69 12.1190 -4.0890 5.6127 H 1 noname 0.0266 122 H70 12.5577 -2.3373 5.0619 H 1 noname 0.0266 123 H71 -12.6382 2.1144 -12.8311 H 1 noname 0.0264 124 H72 -12.8439 3.9901 -12.7713 H 1 noname 0.0264 125 H73 14.8236 -2.9031 5.0672 H 1 noname 0.0264 126 H74 14.3849 -4.6548 5.6180 H 1 noname 0.0264 127 H75 -12.3561 2.1379 -15.0473 H 1 noname 0.0230 128 H76 -13.2447 3.6788 -14.9798 H 1 noname 0.0230 129 H77 -11.4653 3.6788 -15.0253 H 1 noname 0.0230 130 H78 13.9481 -5.2520 3.5301 H 1 noname 0.0230 131 H79 13.0137 -3.7681 3.2249 H 1 noname 0.0230 132 H80 14.7802 -3.7681 3.0066 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 1 39 38 40 1 40 39 41 1 41 40 42 2 42 41 43 1 43 42 44 1 44 43 45 1 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 6 53 1 53 6 54 1 54 7 55 1 55 7 56 1 56 8 57 1 57 9 58 1 58 9 59 1 59 11 60 1 60 11 61 1 61 15 62 1 62 15 63 1 63 15 64 1 64 16 65 1 65 16 66 1 66 16 67 1 67 17 68 1 68 17 69 1 69 17 70 1 70 19 71 1 71 19 72 1 72 21 73 1 73 21 74 1 74 23 75 1 75 23 76 1 76 24 77 1 77 24 78 1 78 25 79 1 79 25 80 1 80 26 81 1 81 26 82 1 82 27 83 1 83 27 84 1 84 28 85 1 85 28 86 1 86 29 87 1 87 29 88 1 88 30 89 1 89 30 90 1 90 31 91 1 91 31 92 1 92 32 93 1 93 32 94 1 94 33 95 1 95 33 96 1 96 34 97 1 97 35 98 1 98 35 99 1 99 36 100 1 100 37 101 1 101 37 102 1 102 38 103 1 103 38 104 1 104 39 105 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 43 112 1 112 44 113 1 113 44 114 1 114 45 115 1 115 45 116 1 116 46 117 1 117 46 118 1 118 47 119 1 119 47 120 1 120 48 121 1 121 48 122 1 122 49 123 1 123 49 124 1 124 50 125 1 125 50 126 1 126 51 127 1 127 51 128 1 128 51 129 1 129 52 130 1 130 52 131 1 131 52 132 1 @SUBSTRUCTURE 1 noname 1