@MOLECULE DB01092 85 90 1 SMALL USER_CHARGES @ATOM 1 O1 -6.3928 -3.5251 2.7381 O.2 1 noname -0.2604 2 C1 -5.5918 -3.1726 1.8455 C.2 1 noname 0.0973 3 O2 -5.8126 -3.2343 0.4323 O.3 1 noname -0.2063 4 C2 -4.2859 -2.6333 2.0438 C.2 1 noname 0.0640 5 C3 -4.6186 -2.7475 -0.1883 C.3 1 noname 0.0786 6 C4 -3.7208 -2.3872 0.8717 C.2 1 noname 0.0000 7 C5 -2.3593 -1.8652 0.7774 C.3 1 noname -0.0091 8 C6 -2.0260 -0.4710 0.1570 C.3 1 noname 0.0057 9 C7 -1.3650 -2.8776 0.1880 C.3 1 noname -0.0432 10 C8 -0.4371 -0.5665 0.0530 C.3 1 noname 0.0741 11 C9 -2.5728 0.6196 1.1213 C.3 1 noname -0.0179 12 C10 -2.7474 -0.1740 -1.1973 C.3 1 noname -0.0562 13 C11 -0.0830 -2.0730 -0.0125 C.3 1 noname -0.0227 14 O3 0.0947 -0.0342 -1.1621 O.3 1 noname -0.3889 15 C12 0.4076 0.2733 1.0868 C.3 1 noname -0.0056 16 C13 -1.7006 1.9001 1.1713 C.3 1 noname 0.0588 17 C14 -0.2568 1.5902 1.6779 C.3 1 noname 0.0035 18 C15 1.3824 -0.3739 2.1105 C.3 1 noname -0.0445 19 O4 -2.3873 2.7827 2.0549 O.3 1 noname -0.3926 20 C16 0.8303 2.7530 1.8965 C.3 1 noname 0.0539 21 C17 2.4838 0.6576 2.4948 C.3 1 noname -0.0229 22 C18 1.9620 2.0992 2.8385 C.3 1 noname 0.0780 23 C19 0.1714 4.0747 2.5488 C.3 1 noname 0.0675 24 C20 1.4657 3.1581 0.5220 C.3 1 noname 0.0544 25 O5 3.1796 2.8696 2.9498 O.3 1 noname -0.3889 26 C21 1.3669 1.9895 4.2540 C.3 1 noname 0.0033 27 O6 0.1244 5.2997 1.8141 O.3 1 noname -0.3921 28 C22 0.7344 4.4827 3.9485 C.3 1 noname 0.0005 29 O7 0.4480 3.6280 -0.3497 O.3 1 noname -0.3954 30 C23 0.8233 3.2800 4.9269 C.3 1 noname 0.0661 31 O8 1.6197 3.6020 6.1186 O.3 1 noname -0.3463 32 C24 1.5795 2.6109 7.2127 C.3 1 noname 0.1865 33 O9 1.9607 3.2202 8.4983 O.3 1 noname -0.3440 34 C25 2.4324 1.3146 6.8912 C.3 1 noname 0.1334 35 C26 3.0525 2.6732 9.3631 C.3 1 noname 0.0866 36 O10 1.9494 0.2263 7.6649 O.3 1 noname -0.3849 37 C27 3.9333 1.5628 7.2245 C.3 1 noname 0.1133 38 C28 4.0283 1.6121 8.7503 C.3 1 noname 0.1087 39 C29 2.4506 2.1246 10.6584 C.3 1 noname -0.0359 40 O11 4.7119 0.4803 6.7365 O.3 1 noname -0.3873 41 O12 5.3612 1.9189 9.1319 O.3 1 noname -0.3875 42 H1 -3.7765 -2.4317 2.9861 H 1 noname 0.0687 43 H2 -4.1693 -3.5819 -0.7268 H 1 noname 0.0621 44 H3 -4.8791 -1.8325 -0.7202 H 1 noname 0.0621 45 H4 -2.3263 -1.7294 1.8584 H 1 noname 0.0356 46 H5 -1.1672 -3.6353 0.9462 H 1 noname 0.0274 47 H6 -1.7296 -3.1733 -0.7958 H 1 noname 0.0274 48 H7 -3.5327 0.9300 0.7085 H 1 noname 0.0300 49 H8 -2.5234 0.1874 2.1207 H 1 noname 0.0300 50 H9 -3.0069 -1.1139 -1.6844 H 1 noname 0.0237 51 H10 -3.6547 0.3995 -1.0075 H 1 noname 0.0237 52 H11 -2.0837 0.3995 -1.8443 H 1 noname 0.0237 53 H12 0.5616 -2.2910 0.8390 H 1 noname 0.0296 54 H13 0.2631 -2.2800 -1.0252 H 1 noname 0.0296 55 H14 0.3489 -0.7550 -1.7430 H 1 noname 0.2108 56 H15 1.1291 0.5029 0.3027 H 1 noname 0.0336 57 H16 -1.6180 2.4078 0.2103 H 1 noname 0.0603 58 H17 -0.6123 1.4104 2.6925 H 1 noname 0.0341 59 H18 0.8051 -0.5710 3.0138 H 1 noname 0.0271 60 H19 1.8830 -1.1930 1.5941 H 1 noname 0.0271 61 H20 -2.1969 2.5381 2.9634 H 1 noname 0.2104 62 H21 2.9270 0.2770 3.4151 H 1 noname 0.0296 63 H22 3.0972 0.7712 1.6009 H 1 noname 0.0296 64 H23 -0.8822 3.7955 2.5374 H 1 noname 0.0609 65 H24 2.1184 4.0160 0.6833 H 1 noname 0.0571 66 H25 1.8551 2.2593 0.0438 H 1 noname 0.0571 67 H26 3.3903 3.0029 3.8769 H 1 noname 0.2108 68 H27 0.4970 1.3429 4.1381 H 1 noname 0.0322 69 H28 2.2012 1.6736 4.8803 H 1 noname 0.0322 70 H29 0.0961 6.0389 2.4259 H 1 noname 0.2104 71 H30 1.7604 4.8103 3.7808 H 1 noname 0.0320 72 H31 0.0070 5.1693 4.3814 H 1 noname 0.0320 73 H32 -0.2858 3.9668 0.1683 H 1 noname 0.2100 74 H33 -0.1843 3.0913 5.2972 H 1 noname 0.0606 75 H34 0.5245 2.3591 7.3203 H 1 noname 0.0951 76 H35 2.3133 0.9850 5.8590 H 1 noname 0.0682 77 H36 3.6565 3.5675 9.5165 H 1 noname 0.0629 78 H37 2.0406 0.4318 8.5982 H 1 noname 0.2108 79 H38 4.3629 2.4407 6.7420 H 1 noname 0.0658 80 H39 3.8308 0.6179 9.1511 H 1 noname 0.0656 81 H40 2.4630 1.0350 10.6318 H 1 noname 0.0258 82 H41 3.0372 2.4740 11.5081 H 1 noname 0.0258 83 H42 1.4230 2.4740 10.7580 H 1 noname 0.0258 84 H43 5.0690 -0.0162 7.4764 H 1 noname 0.2106 85 H44 5.4246 1.9334 10.0897 H 1 noname 0.2106 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 6 1 7 7 6 1 8 7 8 1 9 7 9 1 10 8 10 1 11 8 11 1 12 8 12 1 13 9 13 1 14 10 14 1 15 10 15 1 16 10 13 1 17 11 16 1 18 17 15 1 19 15 18 1 20 16 19 1 21 16 17 1 22 17 20 1 23 18 21 1 24 20 22 1 25 20 23 1 26 20 24 1 27 21 22 1 28 22 25 1 29 22 26 1 30 23 27 1 31 23 28 1 32 24 29 1 33 26 30 1 34 28 30 1 35 30 31 1 36 32 31 1 37 32 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 34 37 1 42 35 38 1 43 35 39 1 44 37 40 1 45 37 38 1 46 38 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 7 45 1 51 9 46 1 52 9 47 1 53 11 48 1 54 11 49 1 55 12 50 1 56 12 51 1 57 12 52 1 58 13 53 1 59 13 54 1 60 14 55 1 61 15 56 1 62 16 57 1 63 17 58 1 64 18 59 1 65 18 60 1 66 19 61 1 67 21 62 1 68 21 63 1 69 23 64 1 70 24 65 1 71 24 66 1 72 25 67 1 73 26 68 1 74 26 69 1 75 27 70 1 76 28 71 1 77 28 72 1 78 29 73 1 79 30 74 1 80 32 75 1 81 34 76 1 82 35 77 1 83 36 78 1 84 37 79 1 85 38 80 1 86 39 81 1 87 39 82 1 88 39 83 1 89 40 84 1 90 41 85 1 @SUBSTRUCTURE 1 noname 1