@MOLECULE DB02686 78 79 1 SMALL USER_CHARGES @ATOM 1 O1 0.1238 -1.2584 -0.6050 O.3 1 noname -0.3413 2 C1 1.3917 -1.9497 -0.6985 C.3 1 noname 0.1863 3 C2 -0.2376 -0.1215 -1.4370 C.3 1 noname 0.1128 4 O2 1.1159 -3.1979 -1.3111 O.3 1 noname -0.3497 5 C3 2.4653 -1.1831 -1.5019 C.3 1 noname 0.1334 6 C4 0.4160 -0.0349 -2.8597 C.3 1 noname 0.1179 7 C5 -1.7755 -0.1373 -1.4727 C.3 1 noname 0.0722 8 C6 0.1951 -3.9246 -0.5109 C.3 1 noname 0.0500 9 O3 2.9440 -0.1257 -0.6770 O.3 1 noname -0.3849 10 C7 1.9060 -0.5859 -2.8165 C.3 1 noname 0.1138 11 O4 0.3338 1.3155 -3.4147 O.3 1 noname -0.3409 12 O5 -2.2810 -0.0065 -0.1522 O.3 1 noname -0.3934 13 C8 -0.1026 -5.2719 -1.1720 C.3 1 noname -0.0295 14 O6 1.9832 -1.5458 -3.8745 O.3 1 noname -0.3873 15 C9 0.7520 1.4290 -4.8060 C.3 1 noname 0.1869 16 C10 -1.0948 -6.0549 -0.3098 C.3 1 noname -0.0511 17 O7 0.0376 2.4421 -5.5750 O.3 1 noname -0.3413 18 C11 2.3062 1.5313 -5.0237 C.3 1 noname 0.1334 19 C12 -1.3925 -7.4022 -0.9709 C.3 1 noname -0.0532 20 C13 0.5470 3.8181 -5.5975 C.3 1 noname 0.1124 21 O8 2.9707 0.6848 -4.0973 O.3 1 noname -0.3849 22 C14 2.8429 2.9693 -4.8822 C.3 1 noname 0.1134 23 C15 -2.3847 -8.1852 -0.1087 C.3 1 noname -0.0533 24 C16 2.0793 3.9154 -5.8318 C.3 1 noname 0.1112 25 C17 -0.1858 4.6156 -6.6781 C.3 1 noname 0.0722 26 O9 4.2260 2.9920 -5.2027 O.3 1 noname -0.3873 27 C18 -2.6824 -9.5325 -0.7698 C.3 1 noname -0.0533 28 O10 2.5076 5.2516 -5.6137 O.3 1 noname -0.3874 29 O11 -1.5769 4.6306 -6.3939 O.3 1 noname -0.3934 30 C19 -3.6745 -10.3155 0.0924 C.3 1 noname -0.0533 31 C20 -3.9723 -11.6628 -0.5687 C.3 1 noname -0.0533 32 C21 -4.9644 -12.4458 0.2935 C.3 1 noname -0.0535 33 C22 -5.2621 -13.7931 -0.3676 C.3 1 noname -0.0561 34 C23 -6.2543 -14.5761 0.4946 C.3 1 noname -0.0654 35 H1 1.7529 -2.1106 0.3172 H 1 noname 0.0951 36 H2 0.1869 0.7441 -0.9285 H 1 noname 0.0657 37 H3 3.3099 -1.8329 -1.7315 H 1 noname 0.0682 38 H4 -0.1792 -0.5977 -3.5787 H 1 noname 0.0661 39 H5 -2.1119 0.7550 -2.0007 H 1 noname 0.0591 40 H6 -2.0970 -1.1231 -1.8089 H 1 noname 0.0591 41 H7 0.7142 -4.1167 0.4281 H 1 noname 0.0567 42 H8 -0.7223 -3.3360 -0.5159 H 1 noname 0.0567 43 H9 2.8353 -0.3657 0.2461 H 1 noname 0.2108 44 H10 2.6019 0.2348 -2.9907 H 1 noname 0.0658 45 H11 -2.4248 -0.8783 0.2233 H 1 noname 0.2101 46 H12 -0.6067 -5.0556 -2.1139 H 1 noname 0.0290 47 H13 0.8298 -5.8363 -1.1699 H 1 noname 0.0290 48 H14 1.9563 -2.4317 -3.5054 H 1 noname 0.2106 49 H15 0.3558 0.4874 -5.1863 H 1 noname 0.0951 50 H16 -0.5907 -6.2712 0.6322 H 1 noname 0.0267 51 H17 -2.0273 -5.4905 -0.3119 H 1 noname 0.0267 52 H18 2.5773 1.1560 -6.0105 H 1 noname 0.0682 53 H19 -1.8966 -7.1859 -1.9128 H 1 noname 0.0266 54 H20 -0.4600 -7.9666 -0.9688 H 1 noname 0.0266 55 H21 0.3227 4.1902 -4.5979 H 1 noname 0.0657 56 H22 2.7559 0.9585 -3.2026 H 1 noname 0.2108 57 H23 2.7821 3.3124 -3.8494 H 1 noname 0.0658 58 H24 -1.8806 -8.4015 0.8333 H 1 noname 0.0266 59 H25 -3.3172 -7.6208 -0.1108 H 1 noname 0.0266 60 H26 2.3315 3.6986 -6.8698 H 1 noname 0.0657 61 H27 0.1365 5.6545 -6.6080 H 1 noname 0.0591 62 H28 -0.0873 4.0769 -7.6206 H 1 noname 0.0591 63 H29 4.7420 3.0005 -4.3932 H 1 noname 0.2106 64 H30 -3.1864 -9.3162 -1.7118 H 1 noname 0.0266 65 H31 -1.7499 -10.0969 -0.7677 H 1 noname 0.0266 66 H32 2.5617 5.4204 -4.6702 H 1 noname 0.2106 67 H33 -1.7093 4.6320 -5.4431 H 1 noname 0.2101 68 H34 -3.1705 -10.5318 1.0343 H 1 noname 0.0266 69 H35 -4.6070 -9.7511 0.0903 H 1 noname 0.0266 70 H36 -4.4763 -11.4465 -1.5107 H 1 noname 0.0266 71 H37 -3.0398 -12.2272 -0.5666 H 1 noname 0.0266 72 H38 -4.4604 -12.6621 1.2354 H 1 noname 0.0266 73 H39 -5.8969 -11.8814 0.2914 H 1 noname 0.0266 74 H40 -5.7662 -13.5768 -1.3096 H 1 noname 0.0264 75 H41 -4.3297 -14.3575 -0.3656 H 1 noname 0.0264 76 H42 -6.0353 -14.4033 1.5483 H 1 noname 0.0230 77 H43 -7.2686 -14.2429 0.2749 H 1 noname 0.0230 78 H44 -6.1659 -15.6401 0.2749 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 10 14 1 15 15 11 1 16 13 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 17 20 1 21 18 21 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 22 26 1 27 22 24 1 28 23 27 1 29 24 28 1 30 25 29 1 31 27 30 1 32 30 31 1 33 31 32 1 34 32 33 1 35 33 34 1 36 2 35 1 37 3 36 1 38 5 37 1 39 6 38 1 40 7 39 1 41 7 40 1 42 8 41 1 43 8 42 1 44 9 43 1 45 10 44 1 46 12 45 1 47 13 46 1 48 13 47 1 49 14 48 1 50 15 49 1 51 16 50 1 52 16 51 1 53 18 52 1 54 19 53 1 55 19 54 1 56 20 55 1 57 21 56 1 58 22 57 1 59 23 58 1 60 23 59 1 61 24 60 1 62 25 61 1 63 25 62 1 64 26 63 1 65 27 64 1 66 27 65 1 67 28 66 1 68 29 67 1 69 30 68 1 70 30 69 1 71 31 70 1 72 31 71 1 73 32 72 1 74 32 73 1 75 33 74 1 76 33 75 1 77 34 76 1 78 34 77 1 79 34 78 1 @SUBSTRUCTURE 1 noname 1