@MOLECULE 91810644 128 127 1 SMALL USER_CHARGES @ATOM 1 P1 0.5377 3.7314 1.2016 P 1 noname 0.0201 2 O1 0.5125 -2.1330 -0.8488 O.3 1 noname -0.2051 3 O2 2.0162 -0.2684 0.8481 O.3 1 noname -0.2012 4 O3 0.4753 -4.2775 -1.4328 O.2 1 noname -0.2540 5 O4 0.8744 2.1847 1.3115 O.3 1 noname -0.1516 6 O5 3.6931 -0.4281 2.2245 O.2 1 noname -0.2537 7 O6 0.9888 4.4106 2.5726 O.3 1 noname -0.1516 8 O7 1.3943 4.3997 0.0558 O.3 1 noname -0.1636 9 O8 -0.8972 3.9799 1.0243 O.2 1 noname -0.1952 10 O9 4.2087 4.6707 4.2660 O.3 1 noname -0.3882 11 O10 2.4500 4.8344 6.4583 O.3 1 noname -0.3935 12 C1 -8.2574 -2.6168 -6.9396 C.3 1 noname -0.0533 13 C2 -6.7316 -2.5460 -7.0278 C.3 1 noname -0.0533 14 C3 -8.8584 -2.4220 -8.3330 C.3 1 noname -0.0533 15 C4 -6.1305 -2.7408 -5.6343 C.3 1 noname -0.0533 16 C5 -10.3842 -2.4928 -8.2448 C.3 1 noname -0.0533 17 C6 -4.6047 -2.6700 -5.7226 C.3 1 noname -0.0533 18 C7 -10.9852 -2.2980 -9.6382 C.3 1 noname -0.0533 19 C8 -4.0037 -2.8648 -4.3291 C.3 1 noname -0.0533 20 C9 -12.5110 -2.3688 -9.5500 C.3 1 noname -0.0533 21 C10 -2.4779 -2.7941 -4.4174 C.3 1 noname -0.0528 22 C11 -13.1121 -2.1740 -10.9435 C.3 1 noname -0.0535 23 C12 -1.8769 -2.9888 -3.0239 C.3 1 noname -0.0439 24 C13 -14.6379 -2.2448 -10.8552 C.3 1 noname -0.0561 25 C14 -0.3511 -2.9181 -3.1121 C.3 1 noname 0.0337 26 C15 -1.5018 0.4507 5.4077 C.3 1 noname -0.0533 27 C16 -1.7826 0.5986 6.9044 C.3 1 noname -0.0530 28 C17 0.0001 0.2592 5.1870 C.3 1 noname -0.0528 29 C18 -4.3713 -1.0568 14.2563 C.3 1 noname -0.0533 30 C19 -3.9870 0.0874 13.3161 C.3 1 noname -0.0530 31 C20 -3.2844 0.7901 7.1251 C.3 1 noname -0.0498 32 C21 -3.4184 -1.0753 15.4532 C.3 1 noname -0.0533 33 C22 -4.9398 0.1059 12.1192 C.3 1 noname -0.0498 34 C23 0.2809 0.1112 3.6903 C.3 1 noname -0.0439 35 C24 -15.2389 -2.0500 -12.2487 C.3 1 noname -0.0654 36 C25 -3.5652 0.9380 8.6218 C.3 1 noname -0.0350 37 C26 -3.8027 -2.2195 16.3934 C.3 1 noname -0.0535 38 C27 -4.5555 1.2501 11.1790 C.3 1 noname -0.0350 39 C28 0.2313 -3.1067 -1.7620 C.2 1 noname 0.1407 40 C29 1.8012 -0.0826 3.4669 C.3 1 noname 0.0337 41 C30 -4.9689 1.1170 8.8280 C.2 1 noname -0.0885 42 C31 -2.8499 -2.2380 17.5904 C.3 1 noname -0.0561 43 C32 -5.4461 1.2674 10.0603 C.2 1 noname -0.0885 44 C33 0.7028 -0.0322 0.3649 C.3 1 noname 0.1155 45 C34 0.4796 -0.7140 -0.9866 C.3 1 noname 0.0856 46 C35 2.4645 -0.2616 2.1441 C.2 1 noname 0.1422 47 C36 0.4381 1.4609 0.1560 C.3 1 noname 0.0916 48 C37 -3.2342 -3.3823 18.5305 C.3 1 noname -0.0654 49 C38 2.3824 4.2149 2.7618 C.3 1 noname 0.0907 50 C39 2.8151 4.8664 4.0768 C.3 1 noname 0.1015 51 C40 2.0485 4.2297 5.2378 C.3 1 noname 0.0715 52 H1 -6.4350 -1.5727 -7.4186 H 1 noname 0.0266 53 H2 -6.3693 -3.3303 -7.6926 H 1 noname 0.0266 54 H3 -8.6196 -1.8326 -6.2748 H 1 noname 0.0266 55 H4 -8.5540 -3.5901 -6.5487 H 1 noname 0.0266 56 H5 -8.5618 -1.4487 -8.7239 H 1 noname 0.0266 57 H6 -8.4962 -3.2063 -8.9978 H 1 noname 0.0266 58 H7 -6.4928 -1.9566 -4.9696 H 1 noname 0.0266 59 H8 -6.4271 -3.7141 -5.2435 H 1 noname 0.0266 60 H9 -10.7464 -1.7086 -7.5800 H 1 noname 0.0266 61 H10 -10.6808 -3.4661 -7.8539 H 1 noname 0.0266 62 H11 -4.3081 -1.6967 -6.1134 H 1 noname 0.0266 63 H12 -4.2425 -3.4543 -6.3873 H 1 noname 0.0266 64 H13 -10.6886 -1.3247 -10.0291 H 1 noname 0.0266 65 H14 -10.6230 -3.0822 -10.3030 H 1 noname 0.0266 66 H15 -4.3659 -2.0806 -3.6644 H 1 noname 0.0266 67 H16 -4.3003 -3.8381 -3.9383 H 1 noname 0.0266 68 H17 -12.8733 -1.5846 -8.8852 H 1 noname 0.0266 69 H18 -12.8076 -3.3421 -9.1592 H 1 noname 0.0266 70 H19 -2.1813 -1.8207 -4.8082 H 1 noname 0.0267 71 H20 -2.1157 -3.5783 -5.0821 H 1 noname 0.0267 72 H21 -12.8155 -1.2007 -11.3343 H 1 noname 0.0266 73 H22 -12.7498 -2.9582 -11.6082 H 1 noname 0.0266 74 H23 -2.2391 -2.2046 -2.3591 H 1 noname 0.0272 75 H24 -2.1735 -3.9621 -2.6331 H 1 noname 0.0272 76 H25 -15.0001 -1.4606 -10.1905 H 1 noname 0.0264 77 H26 -14.9345 -3.2181 -10.4644 H 1 noname 0.0264 78 H27 -0.0545 -1.9447 -3.5030 H 1 noname 0.0372 79 H28 0.0112 -3.7023 -3.7769 H 1 noname 0.0372 80 H29 -2.0391 -0.4153 5.0211 H 1 noname 0.0266 81 H30 -1.8343 1.3476 4.8852 H 1 noname 0.0266 82 H31 -1.4500 -0.2984 7.4269 H 1 noname 0.0267 83 H32 -1.2452 1.4646 7.2910 H 1 noname 0.0267 84 H33 0.3326 -0.6378 5.7095 H 1 noname 0.0267 85 H34 0.5374 1.1251 5.5736 H 1 noname 0.0267 86 H35 -5.3929 -0.9111 14.6074 H 1 noname 0.0266 87 H36 -4.3023 -2.0046 13.7223 H 1 noname 0.0266 88 H37 -4.0560 1.0351 13.8501 H 1 noname 0.0267 89 H38 -2.9654 -0.0583 12.9651 H 1 noname 0.0267 90 H39 -3.8218 -0.0759 6.7384 H 1 noname 0.0270 91 H40 -3.6170 1.6871 6.6026 H 1 noname 0.0270 92 H41 -3.4874 -0.1276 15.9872 H 1 noname 0.0266 93 H42 -2.3969 -1.2210 15.1022 H 1 noname 0.0266 94 H43 -5.9614 0.2516 12.4703 H 1 noname 0.0270 95 H44 -4.8709 -0.8419 11.5852 H 1 noname 0.0270 96 H45 -0.2565 -0.7547 3.3037 H 1 noname 0.0272 97 H46 -0.0517 1.0082 3.1678 H 1 noname 0.0272 98 H47 -16.3259 -2.1004 -12.1858 H 1 noname 0.0230 99 H48 -14.9423 -1.0767 -12.6395 H 1 noname 0.0230 100 H49 -14.8767 -2.8342 -12.9135 H 1 noname 0.0230 101 H50 -3.2327 0.0411 9.1442 H 1 noname 0.0309 102 H51 -3.0278 1.8040 9.0084 H 1 noname 0.0309 103 H52 -4.8243 -2.0738 16.7445 H 1 noname 0.0266 104 H53 -3.7338 -3.1673 15.8595 H 1 noname 0.0266 105 H54 -4.6245 2.1979 11.7130 H 1 noname 0.0309 106 H55 -3.5340 1.1044 10.8280 H 1 noname 0.0309 107 H56 2.1791 -0.8280 4.1667 H 1 noname 0.0372 108 H57 2.2763 0.8123 3.8688 H 1 noname 0.0372 109 H58 -5.5854 1.1290 8.0536 H 1 noname 0.0572 110 H59 -2.9189 -1.2903 18.1243 H 1 noname 0.0264 111 H60 -1.8283 -2.3838 17.2393 H 1 noname 0.0264 112 H61 -6.4179 1.3913 10.2031 H 1 noname 0.0572 113 H62 0.0089 -0.4157 1.0923 H 1 noname 0.0659 114 H63 -0.4859 -0.4106 -1.3915 H 1 noname 0.0601 115 H64 1.2168 -0.3786 -1.7160 H 1 noname 0.0601 116 H65 -0.6294 1.6234 0.0072 H 1 noname 0.0605 117 H66 0.9888 1.8437 -0.7033 H 1 noname 0.0605 118 H67 -2.5554 -3.3954 19.3833 H 1 noname 0.0230 119 H68 -4.2558 -3.2365 18.8816 H 1 noname 0.0230 120 H69 -3.1652 -4.3300 17.9966 H 1 noname 0.0230 121 H70 2.5979 3.1470 2.7972 H 1 noname 0.0605 122 H71 2.9286 4.6684 1.9347 H 1 noname 0.0605 123 H72 2.5996 5.9343 4.0414 H 1 noname 0.0649 124 H73 0.9787 4.3799 5.0926 H 1 noname 0.0591 125 H74 2.2639 3.1618 5.2733 H 1 noname 0.0591 126 H75 4.6998 5.0785 3.5223 H 1 noname 0.2106 127 H76 1.9590 4.4266 7.2019 H 1 noname 0.2101 128 H77 1.1765 5.3535 -0.0008 H 1 noname 0.2283 @BOND 1 1 5 1 2 1 7 1 3 1 8 1 4 1 9 2 5 2 39 1 6 2 45 1 7 44 3 1 8 3 46 1 9 4 39 2 10 5 47 1 11 6 46 2 12 7 49 1 13 8 128 1 14 50 10 1 15 10 126 1 16 11 51 1 17 11 127 1 18 12 13 1 19 12 14 1 20 12 54 1 21 12 55 1 22 13 15 1 23 13 52 1 24 13 53 1 25 14 16 1 26 14 56 1 27 14 57 1 28 15 17 1 29 15 58 1 30 15 59 1 31 16 18 1 32 16 60 1 33 16 61 1 34 17 19 1 35 17 62 1 36 17 63 1 37 18 20 1 38 18 64 1 39 18 65 1 40 19 21 1 41 19 66 1 42 19 67 1 43 20 22 1 44 20 68 1 45 20 69 1 46 21 23 1 47 21 70 1 48 21 71 1 49 22 24 1 50 22 72 1 51 22 73 1 52 23 25 1 53 23 74 1 54 23 75 1 55 24 35 1 56 24 76 1 57 24 77 1 58 25 39 1 59 25 78 1 60 25 79 1 61 26 27 1 62 26 28 1 63 26 80 1 64 26 81 1 65 27 31 1 66 27 82 1 67 27 83 1 68 28 34 1 69 28 84 1 70 28 85 1 71 29 30 1 72 29 32 1 73 29 86 1 74 29 87 1 75 30 33 1 76 30 88 1 77 30 89 1 78 31 36 1 79 31 90 1 80 31 91 1 81 32 37 1 82 32 92 1 83 32 93 1 84 33 38 1 85 33 94 1 86 33 95 1 87 34 40 1 88 34 96 1 89 34 97 1 90 35 98 1 91 35 99 1 92 35 100 1 93 36 41 1 94 36 101 1 95 36 102 1 96 37 42 1 97 37 103 1 98 37 104 1 99 38 43 1 100 38 105 1 101 38 106 1 102 40 46 1 103 40 107 1 104 40 108 1 105 41 43 2 106 41 109 1 107 42 48 1 108 42 110 1 109 42 111 1 110 43 112 1 111 44 45 1 112 44 47 1 113 44 113 1 114 45 114 1 115 45 115 1 116 47 116 1 117 47 117 1 118 48 118 1 119 48 119 1 120 48 120 1 121 49 50 1 122 49 121 1 123 49 122 1 124 50 51 1 125 50 123 1 126 51 124 1 127 51 125 1 @SUBSTRUCTURE 1 noname 1