@MOLECULE 118984432 120 126 1 SMALL USER_CHARGES @ATOM 1 O1 4.6771 -2.5684 -0.3561 O.3 1 noname -0.3459 2 O2 1.2469 1.9137 -0.2851 O.2 1 noname -0.2998 3 O3 6.7950 -2.6000 -1.2508 O.3 1 noname -0.3331 4 O4 -7.0874 2.8044 1.5823 O.3 1 noname -0.2172 5 O5 -4.9446 3.2559 1.7421 O.2 1 noname -0.2537 6 O6 6.1385 -5.0649 1.0085 O.3 1 noname -0.3384 7 O7 7.0124 -5.5228 -2.4948 O.3 1 noname -0.3873 8 O8 9.0664 -4.9839 0.5766 O.3 1 noname -0.3869 9 O9 5.8440 -5.1627 3.2460 O.3 1 noname -0.3332 10 O10 10.2990 -2.2031 -0.8208 O.3 1 noname -0.2098 11 O11 8.8114 -1.3323 -2.2114 O.2 1 noname -0.2442 12 O12 2.7358 -5.8346 1.3184 O.3 1 noname -0.3849 13 O13 2.5066 -7.6729 3.1715 O.3 1 noname -0.3873 14 O14 4.3570 -7.0156 5.4836 O.3 1 noname -0.3869 15 O15 8.3753 -6.8826 3.0658 O.3 1 noname -0.2098 16 O16 6.8026 -8.2909 2.4104 O.2 1 noname -0.2442 17 C1 -0.4641 -0.1543 -2.5913 C.3 1 noname -0.0128 18 C2 1.7535 -0.8626 -1.0556 C.3 1 noname -0.0184 19 C3 0.3508 -0.1133 -1.2111 C.3 1 noname 0.0335 20 C4 -2.0187 0.2554 -2.2239 C.3 1 noname -0.0047 21 C5 1.3906 -2.3293 -1.5804 C.3 1 noname -0.0276 22 C6 -0.4149 -1.5636 -3.3218 C.3 1 noname -0.0460 23 C7 2.4565 -3.4908 -1.3628 C.3 1 noname -0.0056 24 C8 0.8530 -2.3243 -3.0702 C.3 1 noname -0.0487 25 C9 -2.0995 1.2558 -1.0904 C.2 1 noname -0.0311 26 C10 -3.4139 1.7730 -0.6198 C.3 1 noname -0.0128 27 C11 -4.4859 2.0595 -1.7819 C.3 1 noname -0.0258 28 C12 -2.7965 0.8525 -3.4730 C.3 1 noname -0.0430 29 C13 2.2071 -0.8385 0.4824 C.3 1 noname -0.0444 30 C14 -3.8056 2.0159 -3.2123 C.3 1 noname -0.0464 31 C15 3.3723 -3.1006 -0.1215 C.3 1 noname 0.0663 32 C16 0.2540 1.2371 -0.6462 C.2 1 noname 0.0957 33 C17 0.2738 0.8292 -3.6086 C.3 1 noname -0.0581 34 C18 2.7123 -2.2135 1.0052 C.3 1 noname -0.0255 35 C19 2.9828 -0.2384 -1.8193 C.3 1 noname -0.0586 36 C20 -2.8430 -1.0409 -1.7768 C.3 1 noname -0.0553 37 C21 -1.0100 1.7151 -0.4260 C.2 1 noname 0.0252 38 C22 -3.9056 0.9007 0.6074 C.3 1 noname -0.0313 39 C23 -5.7516 1.1010 -1.7284 C.3 1 noname -0.0462 40 C24 -5.4382 1.0422 0.9240 C.3 1 noname 0.0539 41 C25 1.6652 -4.8392 -1.1281 C.3 1 noname -0.0571 42 C26 3.1223 -3.9917 -2.7145 C.3 1 noname -0.0571 43 C27 -6.2912 0.6979 -0.3288 C.3 1 noname -0.0379 44 C28 -5.0750 3.5203 -1.6542 C.3 1 noname -0.0591 45 C29 -5.8886 0.0082 1.9863 C.3 1 noname -0.0502 46 C30 -5.8076 2.3963 1.4320 C.2 1 noname 0.1379 47 C31 5.6698 -3.4060 -0.9735 C.3 1 noname 0.1876 48 C32 5.8882 -4.8692 -0.4179 C.3 1 noname 0.1401 49 C33 7.1641 -5.4210 -1.0841 C.3 1 noname 0.1143 50 C34 8.0075 -2.9551 -0.6113 C.3 1 noname 0.1743 51 C35 8.3886 -4.5169 -0.6482 C.3 1 noname 0.1186 52 C36 5.1000 -5.0860 2.0223 C.3 1 noname 0.1876 53 C37 9.0392 -2.1266 -1.2580 C.2 1 noname 0.1515 54 C38 3.9758 -6.1925 1.8895 C.3 1 noname 0.1334 55 C39 3.5109 -6.6571 3.2794 C.3 1 noname 0.1139 56 C40 6.0582 -6.4679 3.7975 C.3 1 noname 0.1743 57 C41 4.7043 -7.1847 4.1120 C.3 1 noname 0.1186 58 C42 7.0763 -7.2498 3.0504 C.2 1 noname 0.1515 59 H1 -0.2690 -0.6686 -0.4943 H 1 noname 0.0398 60 H2 0.5351 -2.6087 -0.9293 H 1 noname 0.0315 61 H3 -1.1544 -2.2905 -3.0372 H 1 noname 0.0273 62 H4 -0.5635 -1.4753 -4.3938 H 1 noname 0.0273 63 H5 0.6594 -3.3586 -3.3641 H 1 noname 0.0270 64 H6 1.6564 -1.9484 -3.6914 H 1 noname 0.0270 65 H7 -3.2003 2.7399 -0.1371 H 1 noname 0.0355 66 H8 -3.2765 0.0506 -4.0441 H 1 noname 0.0276 67 H9 -2.1385 1.2854 -4.2130 H 1 noname 0.0276 68 H10 1.4173 -0.5107 1.1820 H 1 noname 0.0273 69 H11 3.0139 -0.1102 0.6761 H 1 noname 0.0273 70 H12 -4.5583 1.9606 -4.0076 H 1 noname 0.0272 71 H13 -3.2453 2.9504 -3.3905 H 1 noname 0.0272 72 H14 3.5777 -3.9856 0.3865 H 1 noname 0.0609 73 H15 -0.1535 0.8499 -4.6065 H 1 noname 0.0236 74 H16 0.3158 1.8491 -3.2466 H 1 noname 0.0236 75 H17 1.2835 0.5350 -3.8230 H 1 noname 0.0236 76 H18 1.8556 -2.7377 1.4500 H 1 noname 0.0293 77 H19 3.4091 -2.0220 1.8446 H 1 noname 0.0293 78 H20 3.9125 -0.7300 -1.5666 H 1 noname 0.0236 79 H21 2.9412 -0.3206 -2.8874 H 1 noname 0.0236 80 H22 3.1263 0.8048 -1.5586 H 1 noname 0.0236 81 H23 -3.8414 -0.8519 -1.4423 H 1 noname 0.0239 82 H24 -3.0767 -1.7176 -2.5914 H 1 noname 0.0239 83 H25 -2.3227 -1.6111 -1.0073 H 1 noname 0.0239 84 H26 -1.0962 2.3917 0.2939 H 1 noname 0.0659 85 H27 -3.6652 -0.1536 0.4982 H 1 noname 0.0284 86 H28 -3.3035 1.1715 1.4815 H 1 noname 0.0284 87 H29 -6.6149 1.5035 -2.2811 H 1 noname 0.0272 88 H30 -5.5362 0.1663 -2.2356 H 1 noname 0.0272 89 H31 3.8388 -4.8220 -2.6916 H 1 noname 0.0237 90 H32 2.3730 -5.6540 -0.9758 H 1 noname 0.0237 91 H33 1.0463 -5.0536 -1.9994 H 1 noname 0.0237 92 H34 1.0308 -4.7396 -0.2474 H 1 noname 0.0237 93 H35 2.3430 -4.2044 -3.4464 H 1 noname 0.0237 94 H36 3.7040 -3.1472 -3.0838 H 1 noname 0.0237 95 H37 -7.2997 1.0914 -0.2011 H 1 noname 0.0277 96 H38 -6.3873 -0.3870 -0.3731 H 1 noname 0.0277 97 H39 -5.7984 3.6913 -2.4514 H 1 noname 0.0236 98 H40 -5.5667 3.6305 -0.6876 H 1 noname 0.0236 99 H41 -4.2663 4.2466 -1.7353 H 1 noname 0.0236 100 H42 -6.9534 0.1310 2.1842 H 1 noname 0.0241 101 H43 -5.7019 -0.9993 1.6147 H 1 noname 0.0241 102 H44 -5.3273 0.1656 2.9073 H 1 noname 0.0241 103 H45 5.4442 -3.4981 -2.0188 H 1 noname 0.0952 104 H46 5.0355 -5.4785 -0.7325 H 1 noname 0.0686 105 H47 7.3193 -6.4505 -0.7505 H 1 noname 0.0658 106 H48 7.9070 -2.6085 0.4312 H 1 noname 0.0743 107 H49 9.1324 -4.6737 -1.4187 H 1 noname 0.0662 108 H50 4.7043 -4.0855 2.1622 H 1 noname 0.0952 109 H51 7.8380 -5.8756 -2.8875 H 1 noname 0.2106 110 H52 9.8103 -4.3820 0.7880 H 1 noname 0.2107 111 H53 4.3647 -7.0250 1.3031 H 1 noname 0.0682 112 H54 3.0400 -5.7920 3.7755 H 1 noname 0.0658 113 H55 6.5334 -6.2281 4.7337 H 1 noname 0.0743 114 H56 4.8010 -8.2535 3.9207 H 1 noname 0.0662 115 H57 2.3229 -5.1244 1.8527 H 1 noname 0.2108 116 H58 2.2268 -7.9523 4.0682 H 1 noname 0.2106 117 H59 5.0896 -7.3391 6.0484 H 1 noname 0.2107 118 H60 -7.2647 3.6570 2.0132 H 1 noname 0.2213 119 H61 10.9501 -1.5722 -1.1579 H 1 noname 0.2214 120 H62 9.0275 -7.4068 2.5586 H 1 noname 0.2214 @BOND 1 31 1 1 2 47 1 1 3 2 32 2 4 3 47 1 5 3 50 1 6 4 46 1 7 4 118 1 8 5 46 2 9 48 6 1 10 52 6 1 11 49 7 1 12 7 109 1 13 51 8 1 14 8 110 1 15 9 52 1 16 9 56 1 17 10 53 1 18 10 119 1 19 11 53 2 20 54 12 1 21 12 115 1 22 55 13 1 23 13 116 1 24 57 14 1 25 14 117 1 26 15 58 1 27 15 120 1 28 16 58 2 29 17 19 1 30 17 20 1 31 17 22 1 32 17 33 1 33 18 19 1 34 18 21 1 35 18 29 1 36 18 35 1 37 19 32 1 38 19 59 1 39 20 25 1 40 20 28 1 41 20 36 1 42 21 23 1 43 21 24 1 44 21 60 1 45 22 24 1 46 22 61 1 47 22 62 1 48 23 31 1 49 23 41 1 50 23 42 1 51 24 63 1 52 24 64 1 53 25 26 1 54 25 37 2 55 26 27 1 56 26 38 1 57 26 65 1 58 27 30 1 59 27 39 1 60 27 44 1 61 28 30 1 62 28 66 1 63 28 67 1 64 29 34 1 65 29 68 1 66 29 69 1 67 30 70 1 68 30 71 1 69 31 34 1 70 31 72 1 71 32 37 1 72 33 73 1 73 33 74 1 74 33 75 1 75 34 76 1 76 34 77 1 77 35 78 1 78 35 79 1 79 35 80 1 80 36 81 1 81 36 82 1 82 36 83 1 83 37 84 1 84 38 40 1 85 38 85 1 86 38 86 1 87 39 43 1 88 39 87 1 89 39 88 1 90 40 43 1 91 40 45 1 92 40 46 1 93 41 90 1 94 41 91 1 95 41 92 1 96 42 89 1 97 42 93 1 98 42 94 1 99 43 95 1 100 43 96 1 101 44 97 1 102 44 98 1 103 44 99 1 104 45 100 1 105 45 101 1 106 45 102 1 107 47 48 1 108 47 103 1 109 48 49 1 110 48 104 1 111 49 51 1 112 49 105 1 113 50 51 1 114 50 53 1 115 50 106 1 116 51 107 1 117 52 54 1 118 52 108 1 119 54 55 1 120 54 111 1 121 55 57 1 122 55 112 1 123 56 57 1 124 56 58 1 125 56 113 1 126 57 114 1 @SUBSTRUCTURE 1 noname 1