@MOLECULE FDBD02008 134 140 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9377 2.0955 -0.3931 C.3 1 UNK -0.0650 2 C1 -1.2251 0.5995 -0.5350 C.3 1 UNK -0.0509 3 C2 -0.8219 0.1333 -1.9354 C.3 1 UNK -0.0171 4 C3 -1.7110 0.8168 -2.9762 C.3 1 UNK -0.0601 5 C4 -0.9921 -1.3838 -2.0366 C.3 1 UNK 0.0708 6 C5 -0.4738 -1.8655 -3.3904 C.3 1 UNK 0.0011 7 C6 1.0561 -1.8511 -3.3811 C.3 1 UNK -0.0566 8 C7 -0.9559 -3.2620 -3.6642 C.2 1 UNK -0.0777 9 C8 -1.9068 -3.8195 -2.9778 C.2 1 UNK -0.0290 10 C9 -2.6266 -3.1226 -1.8527 C.3 1 UNK 0.1935 11 C10 -4.1247 -3.3840 -2.0014 C.3 1 UNK 0.0426 12 C11 -4.8892 -2.8130 -0.8056 C.3 1 UNK 0.1107 13 C12 -4.3077 -3.3707 0.4904 C.3 1 UNK 0.0113 14 C13 -2.8086 -3.0873 0.5534 C.3 1 UNK 0.0690 15 C14 -2.2157 -3.7498 1.8000 C.3 1 UNK -0.0078 16 C15 -2.4902 -2.9267 3.0306 C.2 1 UNK -0.0801 17 C16 -3.0837 -3.4854 4.0586 C.2 1 UNK -0.0475 18 C17 -3.5055 -4.9318 3.9886 C.3 1 UNK -0.0413 19 C18 -3.3324 -2.6995 5.3199 C.3 1 UNK 0.0884 20 C19 -4.8292 -2.7291 5.6535 C.3 1 UNK 0.0048 21 C20 -5.1394 -1.6753 6.7185 C.3 1 UNK -0.0563 22 C21 -5.6033 -2.4297 4.4006 C.2 1 UNK -0.0784 23 C22 -6.8599 -2.8255 4.2279 C.2 1 UNK -0.0652 24 C23 -7.4890 -2.4966 2.9386 C.2 1 UNK -0.0578 25 C24 -8.6720 -2.9586 2.5765 C.2 1 UNK -0.0094 26 C25 -9.6538 -3.8203 3.3228 C.3 1 UNK 0.0724 27 O -10.8653 -3.9053 2.5735 O.3 1 UNK -0.3661 28 C26 -10.7338 -3.2388 1.3167 C.3 1 UNK 0.1222 29 C27 -11.0273 -4.2144 0.1814 C.3 1 UNK 0.1052 30 C28 -10.5036 -3.6831 -1.1309 C.2 1 UNK -0.0450 31 C29 -9.2409 -3.2810 -1.1635 C.2 1 UNK -0.0658 32 C30 -8.5045 -3.4080 0.1515 C.3 1 UNK 0.1099 33 C31 -7.1237 -2.8202 0.0595 C.2 1 UNK 0.3175 34 O1 -6.7710 -1.9829 0.8560 O.2 1 UNK -0.2501 35 O2 -6.2826 -3.2229 -0.9041 O.3 1 UNK -0.4606 36 C32 -9.3142 -2.6851 1.2254 C.3 1 UNK 0.1344 37 O3 -9.3356 -1.2835 0.9758 O.3 1 UNK -0.3804 38 C33 -11.3806 -3.6132 -2.3544 C.3 1 UNK -0.0413 39 O4 -10.3988 -5.4666 0.4624 O.3 1 UNK -0.3848 40 O5 -2.9136 -1.3467 5.1287 O.3 1 UNK -0.3432 41 C34 -1.5493 -1.1056 5.4789 C.3 1 UNK 0.1628 42 C35 -1.1768 0.3352 5.1194 C.3 1 UNK 0.0273 43 C36 -2.0437 1.2976 5.9371 C.3 1 UNK 0.0915 44 C37 -1.8495 1.0015 7.4274 C.3 1 UNK 0.1137 45 C38 -2.1960 -0.4649 7.6978 C.3 1 UNK 0.0875 46 C39 -1.9473 -0.7843 9.1733 C.3 1 UNK -0.0361 47 O6 -1.3754 -1.3051 6.8832 O.3 1 UNK -0.3456 48 O7 -2.7071 1.8460 8.1978 O.3 1 UNK -0.3429 49 C40 -2.1311 3.1106 8.5309 C.3 1 UNK 0.1626 50 C41 -3.2191 4.0393 9.0764 C.3 1 UNK 0.0272 51 C42 -3.7954 3.4379 10.3619 C.3 1 UNK 0.0911 52 C43 -2.6587 3.2216 11.3657 C.3 1 UNK 0.1073 53 C44 -1.5923 2.3245 10.7317 C.3 1 UNK 0.0871 54 C45 -0.4253 2.1524 11.7060 C.3 1 UNK -0.0361 55 O8 -1.1207 2.9272 9.5246 O.3 1 UNK -0.3456 56 O9 -3.1734 2.5952 12.5424 O.3 1 UNK -0.3867 57 O10 -4.7617 4.3325 10.9169 O.3 1 UNK -0.3770 58 C46 -6.0937 4.1127 10.4486 C.3 1 UNK 0.0369 59 O11 -1.6539 2.6443 5.6607 O.3 1 UNK -0.3770 60 C47 -2.3606 3.2422 4.5721 C.3 1 UNK 0.0369 61 O12 -2.1688 -3.6369 -0.6025 O.3 1 UNK -0.3413 62 O13 -2.3778 -1.7180 -1.9115 O.3 1 UNK -0.3409 63 H -1.2197 2.4215 0.5862 H 1 UNK 0.0230 64 H1 -1.4993 2.6376 -1.1250 H 1 UNK 0.0230 65 H2 0.1069 2.2736 -0.5413 H 1 UNK 0.0230 66 H3 -2.2697 0.4214 -0.3868 H 1 UNK 0.0266 67 H4 -0.6635 0.0574 0.1969 H 1 UNK 0.0266 68 H5 0.2009 0.3903 -2.1161 H 1 UNK 0.0323 69 H6 -2.7338 0.5598 -2.7955 H 1 UNK 0.0233 70 H7 -1.4290 0.4908 -3.9555 H 1 UNK 0.0233 71 H8 -1.5920 1.8778 -2.9054 H 1 UNK 0.0233 72 H9 -0.4383 -1.8573 -1.2530 H 1 UNK 0.0605 73 H10 -0.8401 -1.2137 -4.1558 H 1 UNK 0.0365 74 H11 1.4143 -2.5049 -2.6135 H 1 UNK 0.0236 75 H12 1.4023 -0.8564 -3.1926 H 1 UNK 0.0236 76 H13 1.4217 -2.1820 -4.3307 H 1 UNK 0.0236 77 H14 -0.5143 -3.7987 -4.4271 H 1 UNK 0.0574 78 H15 -2.1824 -4.7855 -3.2141 H 1 UNK 0.0622 79 H16 -4.2943 -4.4390 -2.0566 H 1 UNK 0.0357 80 H17 -4.4723 -2.9074 -2.8941 H 1 UNK 0.0357 81 H18 -4.8093 -1.7460 -0.8055 H 1 UNK 0.0736 82 H19 -4.4705 -4.4276 0.5261 H 1 UNK 0.0326 83 H20 -4.7896 -2.9015 1.3226 H 1 UNK 0.0326 84 H21 -2.6530 -2.0293 0.5902 H 1 UNK 0.0601 85 H22 -1.1578 -3.8488 1.6740 H 1 UNK 0.0332 86 H23 -2.6699 -4.7106 1.9242 H 1 UNK 0.0332 87 H24 -2.2142 -1.9329 3.0650 H 1 UNK 0.0573 88 H25 -3.2541 -5.3306 3.0280 H 1 UNK 0.0275 89 H26 -4.5625 -5.0027 4.1387 H 1 UNK 0.0275 90 H27 -2.9991 -5.4882 4.7494 H 1 UNK 0.0275 91 H28 -2.7785 -3.1336 6.1259 H 1 UNK 0.0650 92 H29 -5.1032 -3.6923 6.0305 H 1 UNK 0.0369 93 H30 -4.8690 -0.7072 6.3517 H 1 UNK 0.0236 94 H31 -4.5807 -1.8895 7.6055 H 1 UNK 0.0236 95 H32 -6.1854 -1.6923 6.9431 H 1 UNK 0.0236 96 H33 -5.1419 -1.8971 3.6466 H 1 UNK 0.0576 97 H34 -7.3706 -3.3392 4.9630 H 1 UNK 0.0615 98 H35 -6.9824 -1.8765 2.2876 H 1 UNK 0.0619 99 H36 -9.8546 -3.3874 4.2805 H 1 UNK 0.0608 100 H37 -9.2440 -4.7995 3.4573 H 1 UNK 0.0608 101 H38 -11.4333 -2.4333 1.2347 H 1 UNK 0.0658 102 H39 -12.0872 -4.3391 0.1039 H 1 UNK 0.0667 103 H40 -8.7959 -2.9109 -2.0179 H 1 UNK 0.0581 104 H41 -8.3967 -4.4432 0.3996 H 1 UNK 0.0489 105 H42 -9.8532 -0.8400 1.6660 H 1 UNK 0.2108 106 H43 -12.3557 -3.9835 -2.1159 H 1 UNK 0.0275 107 H44 -10.9536 -4.2091 -3.1338 H 1 UNK 0.0275 108 H45 -11.4552 -2.5974 -2.6822 H 1 UNK 0.0275 109 H46 -9.4396 -5.3390 0.5299 H 1 UNK 0.2103 110 H47 -0.9186 -1.7823 4.9411 H 1 UNK 0.0911 111 H48 -1.3466 0.4991 4.0758 H 1 UNK 0.0340 112 H49 -0.1437 0.5055 5.3400 H 1 UNK 0.0340 113 H50 -3.0731 1.1688 5.6752 H 1 UNK 0.0624 114 H51 -0.8321 1.1868 7.7019 H 1 UNK 0.0649 115 H52 -3.2260 -0.6374 7.4649 H 1 UNK 0.0621 116 H53 -0.9174 -0.6120 9.4069 H 1 UNK 0.0255 117 H54 -2.1891 -1.8094 9.3620 H 1 UNK 0.0255 118 H55 -2.5614 -0.1549 9.7829 H 1 UNK 0.0255 119 H56 -1.6961 3.5456 7.6554 H 1 UNK 0.0910 120 H57 -3.9976 4.1442 8.3499 H 1 UNK 0.0340 121 H58 -2.7995 5.0011 9.2857 H 1 UNK 0.0340 122 H59 -4.2668 2.5024 10.1439 H 1 UNK 0.0624 123 H60 -2.2257 4.1642 11.6282 H 1 UNK 0.0645 124 H61 -2.0160 1.3671 10.5110 H 1 UNK 0.0621 125 H62 -0.0011 3.1095 11.9271 H 1 UNK 0.0255 126 H63 0.3201 1.5258 11.2626 H 1 UNK 0.0255 127 H64 -0.7787 1.7015 12.6097 H 1 UNK 0.0255 128 H65 -3.5668 1.7402 12.3078 H 1 UNK 0.2100 129 H66 -6.7542 4.8182 10.9078 H 1 UNK 0.0524 130 H67 -6.4012 3.1195 10.7012 H 1 UNK 0.0524 131 H68 -6.1231 4.2358 9.3861 H 1 UNK 0.0524 132 H69 -2.0136 4.2442 4.4290 H 1 UNK 0.0524 133 H70 -3.4079 3.2553 4.7910 H 1 UNK 0.0524 134 H71 -2.1895 2.6748 3.6812 H 1 UNK 0.0524 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 62 1 6 5 6 1 7 6 7 1 8 6 8 1 9 8 9 2 10 9 10 1 11 10 61 1 12 10 11 1 13 10 62 1 14 11 12 1 15 12 35 1 16 12 13 1 17 13 14 1 18 14 15 1 19 14 61 1 20 15 16 1 21 16 17 2 22 17 18 1 23 17 19 1 24 19 20 1 25 19 40 1 26 20 21 1 27 20 22 1 28 22 23 2 29 23 24 1 30 24 25 2 31 25 36 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 36 1 36 28 29 1 37 29 30 1 38 29 39 1 39 30 31 2 40 30 38 1 41 31 32 1 42 32 33 1 43 32 36 1 44 33 34 2 45 33 35 1 46 36 37 1 47 40 41 1 48 41 47 1 49 41 42 1 50 42 43 1 51 43 44 1 52 43 59 1 53 44 45 1 54 44 48 1 55 45 46 1 56 45 47 1 57 48 49 1 58 49 55 1 59 49 50 1 60 50 51 1 61 51 52 1 62 51 57 1 63 52 53 1 64 52 56 1 65 53 54 1 66 53 55 1 67 57 58 1 68 59 60 1 69 1 63 1 70 1 64 1 71 1 65 1 72 2 66 1 73 2 67 1 74 3 68 1 75 4 69 1 76 4 70 1 77 4 71 1 78 5 72 1 79 6 73 1 80 7 74 1 81 7 75 1 82 7 76 1 83 8 77 1 84 9 78 1 85 11 79 1 86 11 80 1 87 12 81 1 88 13 82 1 89 13 83 1 90 14 84 1 91 15 85 1 92 15 86 1 93 16 87 1 94 18 88 1 95 18 89 1 96 18 90 1 97 19 91 1 98 20 92 1 99 21 93 1 100 21 94 1 101 21 95 1 102 22 96 1 103 23 97 1 104 24 98 1 105 26 99 1 106 26 100 1 107 28 101 1 108 29 102 1 109 31 103 1 110 32 104 1 111 37 105 1 112 38 106 1 113 38 107 1 114 38 108 1 115 39 109 1 116 41 110 1 117 42 111 1 118 42 112 1 119 43 113 1 120 44 114 1 121 45 115 1 122 46 116 1 123 46 117 1 124 46 118 1 125 49 119 1 126 50 120 1 127 50 121 1 128 51 122 1 129 52 123 1 130 53 124 1 131 54 125 1 132 54 126 1 133 54 127 1 134 56 128 1 135 58 129 1 136 58 130 1 137 58 131 1 138 60 132 1 139 60 133 1 140 60 134 1