@MOLECULE 121225714 175 174 1 SMALL USER_CHARGES @ATOM 1 P1 13.5035 12.1107 -0.1561 P 1 noname 0.0152 2 O1 14.8570 11.9350 0.5570 O.3 1 noname -0.1519 3 O2 1.2950 -6.9572 6.6988 O.3 1 noname -0.3927 4 O3 16.1728 1.8244 -2.4973 O.3 1 noname -0.3927 5 O4 1.2802 5.2839 0.5516 O.3 1 noname -0.2012 6 O5 2.4125 7.4264 2.1153 O.3 1 noname -0.2051 7 O6 2.9210 3.2713 -0.3483 O.3 1 noname -0.2051 8 O7 13.6712 13.0744 -1.3456 O.3 1 noname -0.1645 9 O8 13.0117 10.7441 -0.6681 O.3 1 noname -0.1645 10 O9 12.5407 12.6518 0.7680 O.2 1 noname -0.1966 11 O10 -0.8155 4.6832 0.1362 O.2 1 noname -0.2537 12 O11 1.9826 9.1555 3.4125 O.2 1 noname -0.2540 13 O12 2.9275 1.2937 -1.2929 O.2 1 noname -0.2540 14 C1 16.0471 10.8718 2.3623 C.3 1 noname -0.0254 15 C2 14.7023 11.0464 1.6538 C.3 1 noname 0.0768 16 C3 17.0700 10.2969 1.3805 C.3 1 noname -0.0508 17 C4 18.4148 10.1223 2.0890 C.3 1 noname -0.0532 18 C5 13.6794 11.6213 2.6356 C.3 1 noname -0.0075 19 C6 19.4377 9.5474 1.1072 C.3 1 noname -0.0535 20 C7 3.0468 -6.1362 5.2626 C.3 1 noname -0.0267 21 C8 15.1035 1.4939 -0.3635 C.3 1 noname -0.0267 22 C9 8.7686 10.1255 2.8146 C.3 1 noname -0.0530 23 C10 3.2511 -7.5336 4.6739 C.3 1 noname -0.0508 24 C11 16.2033 2.2936 0.3378 C.3 1 noname -0.0508 25 C12 7.5313 9.3868 3.3289 C.3 1 noname -0.0533 26 C13 2.5308 -6.2579 6.6978 C.3 1 noname 0.0576 27 C14 9.9715 9.7796 3.6945 C.3 1 noname -0.0498 28 C15 15.6769 0.8277 -1.6158 C.3 1 noname 0.0576 29 C16 3.7671 -7.4120 3.2387 C.3 1 noname -0.0532 30 C17 15.6298 2.9598 1.5901 C.3 1 noname -0.0532 31 C18 2.1804 0.6795 3.7425 C.3 1 noname -0.0533 32 C19 1.7794 -0.6298 4.4251 C.3 1 noname -0.0530 33 C20 6.3284 9.7327 2.4490 C.3 1 noname -0.0528 34 C21 11.2087 10.5183 3.1802 C.3 1 noname -0.0350 35 C22 9.5611 0.8685 -1.5963 C.3 1 noname -0.0530 36 C23 8.1521 0.6403 -1.0454 C.3 1 noname -0.0533 37 C24 0.9855 1.2366 2.9661 C.3 1 noname -0.0528 38 C25 2.9742 -1.1870 5.2015 C.3 1 noname -0.0498 39 C26 20.7825 9.3728 1.8157 C.3 1 noname -0.0561 40 C27 13.5236 10.7265 3.7401 C.2 1 noname -0.0867 41 C28 10.5038 -0.2035 -1.0459 C.3 1 noname -0.0498 42 C29 2.3266 -4.8605 7.2865 C.3 1 noname -0.0088 43 C30 7.2094 1.7124 -1.5958 C.3 1 noname -0.0528 44 C31 14.5771 0.0281 -2.3171 C.3 1 noname -0.0088 45 C32 3.9714 -8.8093 2.6500 C.3 1 noname -0.0535 46 C33 16.7297 3.7594 2.2914 C.3 1 noname -0.0535 47 C34 5.0911 8.9940 2.9633 C.3 1 noname -0.0439 48 C35 1.3865 2.5459 2.2835 C.3 1 noname -0.0439 49 C36 2.5733 -2.4963 5.8841 C.3 1 noname -0.0350 50 C37 12.3331 10.1949 4.0025 C.2 1 noname -0.0875 51 C38 11.9128 0.0247 -1.5967 C.3 1 noname -0.0350 52 C39 5.8004 1.4841 -1.0449 C.3 1 noname -0.0439 53 C40 4.4874 -8.6877 1.2148 C.3 1 noname -0.0561 54 C41 3.5711 -4.1563 7.2856 C.2 1 noname -0.0868 55 C42 16.1562 4.4256 3.5437 C.3 1 noname -0.0561 56 C43 3.8882 9.3399 2.0834 C.3 1 noname 0.0337 57 C44 0.1783 3.1093 1.4984 C.3 1 noname 0.0337 58 C45 14.0777 -0.9757 -1.4294 C.2 1 noname -0.0868 59 C46 3.6900 -3.0170 6.6097 C.2 1 noname -0.0875 60 C47 12.7938 -0.9773 -1.0823 C.2 1 noname -0.0875 61 C48 4.8578 2.5562 -1.5954 C.3 1 noname 0.0337 62 C49 21.8054 8.7979 0.8339 C.3 1 noname -0.0654 63 C50 2.6637 5.3081 0.9512 C.3 1 noname 0.1151 64 C51 3.1284 6.7733 1.0602 C.3 1 noname 0.0856 65 C52 3.5332 4.5280 -0.0591 C.3 1 noname 0.0856 66 C53 0.2463 4.3744 0.7252 C.2 1 noname 0.1422 67 C54 2.7076 8.6350 2.5742 C.2 1 noname 0.1407 68 C55 4.6917 -10.0850 0.6261 C.3 1 noname -0.0654 69 C56 17.2560 5.2253 4.2450 C.3 1 noname -0.0654 70 C57 3.5132 2.3384 -1.0697 C.2 1 noname 0.1407 71 H1 15.9284 10.1897 3.2042 H 1 noname 0.0293 72 H2 16.3951 11.8391 2.7247 H 1 noname 0.0293 73 H3 14.3543 10.0791 1.2914 H 1 noname 0.0616 74 H4 16.7220 9.3296 1.0181 H 1 noname 0.0267 75 H5 17.1888 10.9790 0.5386 H 1 noname 0.0267 76 H6 18.2960 9.4402 2.9309 H 1 noname 0.0266 77 H7 18.7628 11.0896 2.4514 H 1 noname 0.0266 78 H8 12.7214 11.7457 2.1309 H 1 noname 0.0336 79 H9 14.0274 12.5886 2.9980 H 1 noname 0.0336 80 H10 19.0897 8.5801 0.7448 H 1 noname 0.0266 81 H11 19.5564 10.2295 0.2653 H 1 noname 0.0266 82 H12 2.3203 -5.5909 4.6603 H 1 noname 0.0293 83 H13 3.9955 -5.5995 5.2619 H 1 noname 0.0293 84 H14 14.2920 2.1640 -0.6476 H 1 noname 0.0293 85 H15 14.7228 0.7288 0.3131 H 1 noname 0.0293 86 H16 2.3024 -8.0704 4.6747 H 1 noname 0.0267 87 H17 3.9776 -8.0790 5.2763 H 1 noname 0.0267 88 H18 8.5904 11.2003 2.8489 H 1 noname 0.0267 89 H19 8.9711 9.8234 1.7871 H 1 noname 0.0267 90 H20 16.5839 3.0586 -0.3388 H 1 noname 0.0267 91 H21 17.0147 1.6235 0.6220 H 1 noname 0.0267 92 H22 7.3288 9.6889 4.3564 H 1 noname 0.0266 93 H23 7.7095 8.3120 3.2946 H 1 noname 0.0266 94 H24 3.2574 -6.8033 7.3002 H 1 noname 0.0603 95 H25 16.4883 0.1576 -1.3317 H 1 noname 0.0603 96 H26 9.7689 10.0816 4.7220 H 1 noname 0.0270 97 H27 10.1496 8.7048 3.6602 H 1 noname 0.0270 98 H28 3.0406 -6.8666 2.6364 H 1 noname 0.0266 99 H29 4.7158 -6.8752 3.2380 H 1 noname 0.0266 100 H30 14.8184 3.6298 1.3060 H 1 noname 0.0266 101 H31 15.2492 2.1947 2.2667 H 1 noname 0.0266 102 H32 2.4923 1.4018 4.4969 H 1 noname 0.0266 103 H33 3.0054 0.4930 3.0550 H 1 noname 0.0266 104 H34 0.9544 -0.4433 5.1126 H 1 noname 0.0267 105 H35 1.4675 -1.3522 3.6707 H 1 noname 0.0267 106 H36 6.1502 10.8075 2.4833 H 1 noname 0.0267 107 H37 6.5309 9.4306 1.4215 H 1 noname 0.0267 108 H38 11.0306 11.5931 3.2145 H 1 noname 0.0309 109 H39 11.4113 10.2162 2.1527 H 1 noname 0.0309 110 H40 9.9147 1.8539 -1.2927 H 1 noname 0.0267 111 H41 9.5397 0.8095 -2.6845 H 1 noname 0.0267 112 H42 8.1735 0.6993 0.0428 H 1 noname 0.0266 113 H43 7.7985 -0.3451 -1.3490 H 1 noname 0.0266 114 H44 0.1605 1.4231 3.6536 H 1 noname 0.0267 115 H45 0.6737 0.5143 2.2117 H 1 noname 0.0267 116 H46 3.2861 -0.4646 5.9559 H 1 noname 0.0270 117 H47 3.7993 -1.3735 4.5140 H 1 noname 0.0270 118 H48 20.6637 8.6907 2.6576 H 1 noname 0.0264 119 H49 21.1305 10.3401 2.1781 H 1 noname 0.0264 120 H50 14.3020 10.5027 4.3095 H 1 noname 0.0573 121 H51 10.5251 -0.1446 0.0423 H 1 noname 0.0270 122 H52 10.1501 -1.1889 -1.3494 H 1 noname 0.0270 123 H53 1.9589 -4.9472 8.3090 H 1 noname 0.0336 124 H54 1.6000 -4.3152 6.6842 H 1 noname 0.0336 125 H55 7.5631 2.6977 -1.2922 H 1 noname 0.0267 126 H56 7.1881 1.6534 -2.6840 H 1 noname 0.0267 127 H57 13.7657 0.6981 -2.6013 H 1 noname 0.0336 128 H58 14.9856 -0.4466 -3.2093 H 1 noname 0.0336 129 H59 3.0227 -9.3461 2.6508 H 1 noname 0.0266 130 H60 4.6979 -9.3547 3.2524 H 1 noname 0.0266 131 H61 17.1103 4.5245 1.6148 H 1 noname 0.0266 132 H62 17.5411 3.0894 2.5756 H 1 noname 0.0266 133 H63 4.8886 9.2961 3.9908 H 1 noname 0.0272 134 H64 5.2693 7.9192 2.9290 H 1 noname 0.0272 135 H65 1.6984 3.2682 3.0379 H 1 noname 0.0272 136 H66 2.2115 2.3594 1.5960 H 1 noname 0.0272 137 H67 1.7482 -2.3098 6.5716 H 1 noname 0.0309 138 H68 2.2614 -3.2186 5.1297 H 1 noname 0.0309 139 H69 12.2252 9.5754 4.7672 H 1 noname 0.0572 140 H70 12.2664 1.0100 -1.2931 H 1 noname 0.0309 141 H71 11.8914 -0.0343 -2.6849 H 1 noname 0.0309 142 H72 5.8218 1.5431 0.0433 H 1 noname 0.0272 143 H73 5.4468 0.4988 -1.3485 H 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7.2867 0.1182 H 1 noname 0.0601 165 H95 4.1911 6.8328 1.2954 H 1 noname 0.0601 166 H96 3.6287 5.1057 -0.9785 H 1 noname 0.0601 167 H97 4.5487 4.3954 0.3142 H 1 noname 0.0601 168 H98 5.0593 -9.9984 -0.3963 H 1 noname 0.0230 169 H99 3.7430 -10.6218 0.6269 H 1 noname 0.0230 170 H100 5.4182 -10.6304 1.2285 H 1 noname 0.0230 171 H101 16.8475 5.6999 5.1372 H 1 noname 0.0230 172 H102 17.6367 5.9904 3.5684 H 1 noname 0.0230 173 H103 18.0674 4.5552 4.5292 H 1 noname 0.0230 174 H104 13.6669 10.3758 -1.2970 H 1 noname 0.2283 175 H105 14.3264 12.7061 -1.9745 H 1 noname 0.2283 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 2 5 2 15 1 6 3 26 1 7 3 162 1 8 4 28 1 9 4 163 1 10 5 63 1 11 5 66 1 12 6 64 1 13 6 67 1 14 7 65 1 15 7 70 1 16 8 175 1 17 9 174 1 18 11 66 2 19 12 67 2 20 13 70 2 21 14 15 1 22 14 16 1 23 14 71 1 24 14 72 1 25 15 18 1 26 15 73 1 27 16 17 1 28 16 74 1 29 16 75 1 30 17 19 1 31 17 76 1 32 17 77 1 33 18 40 1 34 18 78 1 35 18 79 1 36 19 39 1 37 19 80 1 38 19 81 1 39 20 23 1 40 20 26 1 41 20 82 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