@MOLECULE 56603701 120 126 1 SMALL USER_CHARGES @ATOM 1 O1 6.2991 -5.3262 -1.9945 O.3 1 noname -0.3459 2 O2 -0.4781 -15.2705 -0.3927 O.3 1 noname -0.2160 3 O3 -0.4291 -14.6266 -2.4371 O.2 1 noname -0.2522 4 O4 6.9824 -3.4267 -3.1138 O.3 1 noname -0.3332 5 O5 3.7095 -4.6221 -4.2247 O.3 1 noname -0.3849 6 O6 3.0876 -2.1614 -3.9852 O.3 1 noname -0.3663 7 O7 5.7897 -0.4455 -3.7830 O.3 1 noname -0.3869 8 O8 7.7762 -2.8304 -0.3629 O.3 1 noname -0.2098 9 O9 5.6276 -2.2306 -0.2415 O.2 1 noname -0.2442 10 O10 4.7337 -0.1906 -6.0816 O.3 1 noname -0.3875 11 O11 2.9032 0.1791 -8.2623 O.3 1 noname -0.3875 12 O12 0.0354 0.7353 -7.2661 O.3 1 noname -0.3902 13 C1 3.9737 -11.8368 -2.4287 C.3 1 noname -0.0200 14 C2 4.4313 -10.8857 -1.2004 C.3 1 noname -0.0291 15 C3 4.4539 -9.2884 -1.3720 C.3 1 noname -0.0256 16 C4 5.3423 -9.0858 -2.6659 C.3 1 noname -0.0281 17 C5 4.2142 -13.4049 -2.0908 C.3 1 noname -0.0056 18 C6 4.8243 -11.4691 -3.6864 C.3 1 noname -0.0464 19 C7 5.6809 -7.5949 -3.0825 C.3 1 noname -0.0056 20 C8 4.8775 -9.9615 -3.8908 C.3 1 noname -0.0487 21 C9 3.8563 -11.3570 0.1517 C.3 1 noname -0.0456 22 C10 5.1983 -8.5695 -0.1533 C.3 1 noname -0.0448 23 C11 3.6263 -13.6369 -0.7323 C.2 1 noname -0.0600 24 C12 3.6751 -14.4217 -3.1998 C.3 1 noname -0.0422 25 C13 4.2614 -12.8251 0.3484 C.3 1 noname -0.0308 26 C14 5.5917 -6.5900 -1.8387 C.3 1 noname 0.0663 27 C15 2.4510 -11.6080 -2.8024 C.3 1 noname -0.0585 28 C16 3.0002 -8.6532 -1.3853 C.3 1 noname -0.0591 29 C17 5.9848 -7.2493 -0.4722 C.3 1 noname -0.0255 30 C18 2.5711 -14.4909 -0.4941 C.2 1 noname -0.0572 31 C19 1.8035 -15.2374 -1.5594 C.3 1 noname 0.0773 32 C20 2.2178 -14.8851 -3.0454 C.3 1 noname -0.0335 33 C21 5.7640 -13.7985 -2.0785 C.3 1 noname -0.0553 34 C22 7.1802 -7.6056 -3.6107 C.3 1 noname -0.0571 35 C23 4.6669 -7.1762 -4.2029 C.3 1 noname -0.0571 36 C24 2.2186 -14.8687 0.8845 C.3 1 noname -0.0255 37 C25 2.1486 -16.7707 -1.3454 C.3 1 noname -0.0338 38 C26 2.7564 -16.3003 1.1849 C.3 1 noname -0.0316 39 C27 2.1387 -17.2905 0.1261 C.3 1 noname -0.0464 40 C28 0.2785 -15.0160 -1.4867 C.2 1 noname 0.1402 41 C29 2.2794 -16.6780 2.6195 C.3 1 noname -0.0596 42 C30 4.3322 -16.3511 1.2090 C.3 1 noname -0.0596 43 C31 5.9781 -4.4548 -3.1168 C.3 1 noname 0.1873 44 C32 4.5138 -3.9266 -3.2723 C.3 1 noname 0.1337 45 C33 4.4943 -2.5345 -3.8910 C.3 1 noname 0.1179 46 C34 6.6417 -2.2202 -2.4196 C.3 1 noname 0.1743 47 C35 5.3541 -1.5693 -3.0270 C.3 1 noname 0.1189 48 C36 6.6341 -2.4265 -0.9558 C.2 1 noname 0.1515 49 C37 2.7213 -0.9068 -4.5754 C.3 1 noname 0.0869 50 C38 3.3414 -0.6712 -6.0229 C.3 1 noname 0.1086 51 C39 1.1790 -0.7776 -4.4374 C.3 1 noname -0.0215 52 C40 2.3663 0.1522 -6.9435 C.3 1 noname 0.1083 53 C41 0.3816 -1.0957 -5.7157 C.3 1 noname -0.0218 54 C42 0.8899 -0.3656 -6.9837 C.3 1 noname 0.0827 55 H1 5.4954 -11.1064 -1.0812 H 1 noname 0.0314 56 H2 6.3044 -9.5451 -2.3804 H 1 noname 0.0315 57 H3 4.4046 -11.9009 -4.5979 H 1 noname 0.0272 58 H4 5.8600 -11.7669 -3.6248 H 1 noname 0.0272 59 H5 3.8782 -9.6852 -4.1939 H 1 noname 0.0270 60 H6 5.5441 -9.8114 -4.7382 H 1 noname 0.0270 61 H7 2.7699 -11.2411 0.1859 H 1 noname 0.0273 62 H8 4.2699 -10.7736 0.9797 H 1 noname 0.0273 63 H9 4.4837 -8.3465 0.6488 H 1 noname 0.0273 64 H10 5.9191 -9.2497 0.2994 H 1 noname 0.0273 65 H11 3.8033 -14.0158 -4.2053 H 1 noname 0.0276 66 H12 4.2430 -15.3583 -3.2020 H 1 noname 0.0276 67 H13 4.0310 -13.0152 1.3812 H 1 noname 0.0313 68 H14 5.3412 -12.9351 0.3537 H 1 noname 0.0313 69 H15 4.5764 -6.2572 -1.6736 H 1 noname 0.0609 70 H16 2.1685 -12.1802 -3.6728 H 1 noname 0.0236 71 H17 1.7741 -11.8209 -1.9721 H 1 noname 0.0236 72 H18 2.2074 -10.6315 -3.1651 H 1 noname 0.0236 73 H19 2.9987 -7.5756 -1.2784 H 1 noname 0.0236 74 H20 2.4517 -8.7999 -2.2989 H 1 noname 0.0236 75 H21 2.4018 -9.0163 -0.5460 H 1 noname 0.0236 76 H22 5.8264 -6.5417 0.3595 H 1 noname 0.0293 77 H23 7.0581 -7.4651 -0.4730 H 1 noname 0.0293 78 H24 1.5815 -14.1303 -3.4916 H 1 noname 0.0281 79 H25 2.0586 -15.7447 -3.7083 H 1 noname 0.0281 80 H26 5.9089 -14.7986 -1.6680 H 1 noname 0.0239 81 H27 6.1939 -13.8243 -3.0823 H 1 noname 0.0239 82 H28 6.3902 -13.1191 -1.5104 H 1 noname 0.0239 83 H29 5.0610 -6.3684 -4.7563 H 1 noname 0.0237 84 H30 3.7154 -6.9952 -3.7298 H 1 noname 0.0237 85 H31 4.4938 -7.8519 -5.0304 H 1 noname 0.0237 86 H32 7.5814 -6.6267 -3.8882 H 1 noname 0.0237 87 H33 7.2447 -8.2224 -4.5112 H 1 noname 0.0237 88 H34 7.8954 -8.0063 -2.8710 H 1 noname 0.0237 89 H35 1.1643 -14.7833 1.0639 H 1 noname 0.0318 90 H36 2.5440 -14.2231 1.6838 H 1 noname 0.0318 91 H37 1.4617 -17.3889 -1.9309 H 1 noname 0.0281 92 H38 3.1455 -16.9799 -1.7424 H 1 noname 0.0281 93 H39 1.0927 -17.5025 0.3800 H 1 noname 0.0272 94 H40 2.6803 -18.2474 0.1510 H 1 noname 0.0272 95 H41 2.6201 -17.6797 2.8861 H 1 noname 0.0236 96 H42 1.1890 -16.6420 2.6923 H 1 noname 0.0236 97 H43 2.6817 -15.9696 3.3489 H 1 noname 0.0236 98 H44 4.6786 -17.3662 1.4140 H 1 noname 0.0236 99 H45 4.7228 -15.7065 1.9990 H 1 noname 0.0236 100 H46 4.7913 -16.0306 0.2720 H 1 noname 0.0236 101 H47 6.2518 -4.9156 -4.0447 H 1 noname 0.0951 102 H48 4.0070 -3.9261 -2.3167 H 1 noname 0.0682 103 H49 -1.4226 -15.0143 -0.3758 H 1 noname 0.2213 104 H50 4.9312 -2.6069 -4.9061 H 1 noname 0.0661 105 H51 7.4921 -1.5664 -2.6170 H 1 noname 0.0743 106 H52 4.7015 -1.1696 -2.2488 H 1 noname 0.0662 107 H53 3.2679 -5.3450 -3.6901 H 1 noname 0.2108 108 H54 3.0966 -0.1324 -3.9200 H 1 noname 0.0631 109 H55 6.3276 0.1429 -3.2131 H 1 noname 0.2107 110 H56 3.3973 -1.6577 -6.4959 H 1 noname 0.0656 111 H57 0.8322 -1.4157 -3.6246 H 1 noname 0.0295 112 H58 0.9873 0.2735 -4.2217 H 1 noname 0.0295 113 H59 2.3783 1.1711 -6.5627 H 1 noname 0.0656 114 H60 7.8067 -2.9456 0.6058 H 1 noname 0.2214 115 H61 -0.6701 -0.8579 -5.5565 H 1 noname 0.0295 116 H62 0.5238 -2.1601 -5.9030 H 1 noname 0.0295 117 H63 0.7821 -1.0787 -7.7995 H 1 noname 0.0628 118 H64 5.0031 -0.0836 -7.0178 H 1 noname 0.2106 119 H65 2.3056 0.6893 -8.8479 H 1 noname 0.2106 120 H66 0.2782 1.1234 -8.1326 H 1 noname 0.2105 @BOND 1 1 26 1 2 43 1 1 3 2 40 1 4 2 103 1 5 3 40 2 6 4 43 1 7 4 46 1 8 44 5 1 9 5 107 1 10 45 6 1 11 49 6 1 12 47 7 1 13 7 109 1 14 8 48 1 15 8 114 1 16 9 48 2 17 50 10 1 18 10 118 1 19 52 11 1 20 11 119 1 21 54 12 1 22 12 120 1 23 13 14 1 24 13 17 1 25 13 18 1 26 13 27 1 27 14 15 1 28 14 21 1 29 14 55 1 30 15 16 1 31 15 22 1 32 15 28 1 33 16 19 1 34 16 20 1 35 16 56 1 36 17 23 1 37 17 24 1 38 17 33 1 39 18 20 1 40 18 57 1 41 18 58 1 42 19 26 1 43 19 34 1 44 19 35 1 45 20 59 1 46 20 60 1 47 21 25 1 48 21 61 1 49 21 62 1 50 22 29 1 51 22 63 1 52 22 64 1 53 23 25 1 54 23 30 2 55 24 32 1 56 24 65 1 57 24 66 1 58 25 67 1 59 25 68 1 60 26 29 1 61 26 69 1 62 27 70 1 63 27 71 1 64 27 72 1 65 28 73 1 66 28 74 1 67 28 75 1 68 29 76 1 69 29 77 1 70 30 31 1 71 30 36 1 72 31 32 1 73 31 37 1 74 31 40 1 75 32 78 1 76 32 79 1 77 33 80 1 78 33 81 1 79 33 82 1 80 34 86 1 81 34 87 1 82 34 88 1 83 35 83 1 84 35 84 1 85 35 85 1 86 36 38 1 87 36 89 1 88 36 90 1 89 37 39 1 90 37 91 1 91 37 92 1 92 38 39 1 93 38 41 1 94 38 42 1 95 39 93 1 96 39 94 1 97 41 95 1 98 41 96 1 99 41 97 1 100 42 98 1 101 42 99 1 102 42 100 1 103 43 44 1 104 43 101 1 105 44 45 1 106 44 102 1 107 45 47 1 108 45 104 1 109 46 47 1 110 46 48 1 111 46 105 1 112 47 106 1 113 49 50 1 114 49 51 1 115 49 108 1 116 50 52 1 117 50 110 1 118 51 53 1 119 51 111 1 120 51 112 1 121 52 54 1 122 52 113 1 123 53 54 1 124 53 115 1 125 53 116 1 126 54 117 1 @SUBSTRUCTURE 1 noname 1