@MOLECULE DB06960 63 62 1 SMALL USER_CHARGES @ATOM 1 O1 9.7192 -5.1709 1.6471 O.2 1 noname -0.2975 2 C1 8.8400 -5.1057 0.7609 C.2 1 noname 0.0379 3 N1 7.9964 -4.0651 0.7293 N.3 1 noname -0.0756 4 C2 8.7323 -6.1634 -0.2397 C.3 1 noname 0.0095 5 C3 7.0047 -3.9916 -0.2703 C.3 1 noname 0.0667 6 C4 5.6222 -3.9598 0.3843 C.3 1 noname 0.0901 7 C5 7.2070 -2.7200 -1.0968 C.3 1 noname 0.0618 8 O2 5.4344 -5.1400 1.1514 O.3 1 noname -0.3872 9 C6 4.6164 -3.8853 -0.6295 C.2 1 noname -0.0681 10 O3 8.4901 -2.7495 -1.7043 O.3 1 noname -0.3945 11 C7 3.3311 -3.8465 -0.2896 C.2 1 noname -0.0763 12 C8 2.3254 -3.7720 -1.3034 C.3 1 noname -0.0349 13 C9 0.9428 -3.7402 -0.6488 C.3 1 noname -0.0498 14 C10 -0.1333 -3.6605 -1.7335 C.3 1 noname -0.0530 15 C11 -1.5158 -3.6287 -1.0790 C.3 1 noname -0.0533 16 C12 -2.5919 -3.5490 -2.1636 C.3 1 noname -0.0533 17 C13 -3.9745 -3.5172 -1.5091 C.3 1 noname -0.0533 18 C14 -5.0506 -3.4375 -2.5938 C.3 1 noname -0.0533 19 C15 -6.4331 -3.4057 -1.9392 C.3 1 noname -0.0533 20 C16 -7.5092 -3.3260 -3.0239 C.3 1 noname -0.0533 21 C17 -8.8918 -3.2942 -2.3693 C.3 1 noname -0.0533 22 C18 -9.9679 -3.2145 -3.4540 C.3 1 noname -0.0535 23 C19 -11.3504 -3.1828 -2.7994 C.3 1 noname -0.0561 24 C20 -12.4265 -3.1030 -3.8841 C.3 1 noname -0.0654 25 H1 8.1051 -3.3554 1.4397 H 1 noname 0.1315 26 H2 8.6342 -7.1273 0.2596 H 1 noname 0.0324 27 H3 7.8558 -5.9861 -0.8629 H 1 noname 0.0324 28 H4 9.6266 -6.1664 -0.8629 H 1 noname 0.0324 29 H5 7.1423 -4.8886 -0.8740 H 1 noname 0.0523 30 H6 5.4813 -3.1127 1.0556 H 1 noname 0.0663 31 H7 6.4944 -2.7364 -1.9214 H 1 noname 0.0581 32 H8 7.2288 -1.8722 -0.4121 H 1 noname 0.0581 33 H9 5.4689 -4.9231 2.0859 H 1 noname 0.2109 34 H10 4.8367 -3.8571 -1.6966 H 1 noname 0.0600 35 H11 9.1664 -2.7650 -1.0231 H 1 noname 0.2100 36 H12 3.1108 -3.8747 0.7775 H 1 noname 0.0573 37 H13 2.4824 -2.8156 -1.8023 H 1 noname 0.0309 38 H14 2.4083 -4.7010 -1.8674 H 1 noname 0.0309 39 H15 0.8112 -4.6977 -0.1449 H 1 noname 0.0270 40 H16 0.8853 -2.8124 -0.0797 H 1 noname 0.0270 41 H17 -0.0017 -2.7030 -2.2375 H 1 noname 0.0267 42 H18 -0.0758 -4.5883 -2.3026 H 1 noname 0.0267 43 H19 -1.6474 -4.5862 -0.5750 H 1 noname 0.0266 44 H20 -1.5733 -2.7009 -0.5098 H 1 noname 0.0266 45 H21 -2.4603 -2.5915 -2.6676 H 1 noname 0.0266 46 H22 -2.5344 -4.4768 -2.7327 H 1 noname 0.0266 47 H23 -4.1061 -4.4747 -1.0051 H 1 noname 0.0266 48 H24 -4.0320 -2.5894 -0.9400 H 1 noname 0.0266 49 H25 -4.9190 -2.4800 -3.0977 H 1 noname 0.0266 50 H26 -4.9931 -4.3653 -3.1629 H 1 noname 0.0266 51 H27 -6.5647 -4.3632 -1.4352 H 1 noname 0.0266 52 H28 -6.4906 -2.4779 -1.3701 H 1 noname 0.0266 53 H29 -7.3776 -2.3685 -3.5278 H 1 noname 0.0266 54 H30 -7.4517 -4.2538 -3.5930 H 1 noname 0.0266 55 H31 -9.0234 -4.2517 -1.8654 H 1 noname 0.0266 56 H32 -8.9493 -2.3664 -1.8002 H 1 noname 0.0266 57 H33 -9.8363 -2.2570 -3.9580 H 1 noname 0.0266 58 H34 -9.9104 -4.1423 -4.0231 H 1 noname 0.0266 59 H35 -11.4820 -4.1403 -2.2955 H 1 noname 0.0264 60 H36 -11.4079 -2.2549 -2.2303 H 1 noname 0.0264 61 H37 -12.7198 -4.1103 -4.1798 H 1 noname 0.0230 62 H38 -13.2950 -2.5709 -3.4959 H 1 noname 0.0230 63 H39 -12.0314 -2.5709 -4.7495 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 5 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 9 11 2 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 3 25 1 25 4 26 1 26 4 27 1 27 4 28 1 28 5 29 1 29 6 30 1 30 7 31 1 31 7 32 1 32 8 33 1 33 9 34 1 34 10 35 1 35 11 36 1 36 12 37 1 37 12 38 1 38 13 39 1 39 13 40 1 40 14 41 1 41 14 42 1 42 15 43 1 43 15 44 1 44 16 45 1 45 16 46 1 46 17 47 1 47 17 48 1 48 18 49 1 49 18 50 1 50 19 51 1 51 19 52 1 52 20 53 1 53 20 54 1 54 21 55 1 55 21 56 1 56 22 57 1 57 22 58 1 58 23 59 1 59 23 60 1 60 24 61 1 61 24 62 1 62 24 63 1 @SUBSTRUCTURE 1 noname 1