@MOLECULE 67660249 66 68 1 SMALL USER_CHARGES @ATOM 1 O1 0.6783 -1.2833 -1.1828 O.3 1 noname -0.3368 2 O2 3.7800 0.6264 -1.1989 O.3 1 noname -0.3380 3 O3 2.9436 -2.0021 -0.8792 O.3 1 noname -0.3129 4 O4 5.7382 1.9023 -1.1093 O.3 1 noname -0.3413 5 O5 3.6075 -4.1388 -1.7049 O.3 1 noname -0.3412 6 O6 0.7647 1.6852 -2.3665 O.3 1 noname -0.3873 7 O7 0.7714 0.2006 1.4271 O.3 1 noname -0.3905 8 O8 2.5516 -3.5945 1.5506 O.3 1 noname -0.3849 9 O9 2.9948 2.7074 -3.1743 O.3 1 noname -0.3849 10 O10 2.0607 -6.4484 -0.3232 O.3 1 noname -0.3873 11 O11 5.4881 4.8050 -1.9205 O.3 1 noname -0.3873 12 O12 0.1993 -2.7799 -3.7037 O.3 1 noname -0.3934 13 O13 4.9345 -5.0990 1.4550 O.3 1 noname -0.3874 14 O14 5.4784 2.3235 -4.6255 O.3 1 noname -0.3874 15 O15 6.1003 -4.8334 -2.9632 O.3 1 noname -0.3934 16 O16 8.3875 2.6740 -1.5930 O.3 1 noname -0.3934 17 C1 2.3540 0.4391 -1.0435 C.3 1 noname 0.1455 18 C2 1.9357 -0.9840 -0.5440 C.3 1 noname 0.2241 19 C3 1.5925 0.5117 -2.3703 C.3 1 noname 0.1143 20 C4 0.7019 -0.7301 -2.4958 C.3 1 noname 0.1129 21 C5 4.3023 1.9864 -1.0865 C.3 1 noname 0.1871 22 C6 2.5733 -3.4288 -0.9888 C.3 1 noname 0.1899 23 C7 1.6670 -0.8272 0.9874 C.3 1 noname 0.1002 24 C8 2.1036 -4.1471 0.3181 C.3 1 noname 0.1335 25 C9 3.7742 3.1097 -2.0677 C.3 1 noname 0.1334 26 C10 2.7073 -5.5443 0.5294 C.3 1 noname 0.1134 27 C11 4.8966 3.8706 -2.8117 C.3 1 noname 0.1134 28 C12 1.1225 -1.7012 -3.6296 C.3 1 noname 0.0722 29 C13 4.2371 -5.5420 0.2886 C.3 1 noname 0.1112 30 C14 5.9475 2.8851 -3.3988 C.3 1 noname 0.1112 31 C15 4.6982 -4.6906 -0.9302 C.3 1 noname 0.1124 32 C16 6.3072 1.7096 -2.4189 C.3 1 noname 0.1124 33 C17 5.5674 -5.5789 -1.8747 C.3 1 noname 0.0722 34 C18 7.8252 1.5244 -2.2183 C.3 1 noname 0.0722 35 H1 1.9720 1.2158 -0.3656 H 1 noname 0.0691 36 H2 2.3217 0.5077 -3.1843 H 1 noname 0.0658 37 H3 -0.3123 -0.4268 -2.7509 H 1 noname 0.0657 38 H4 4.1082 2.3163 -0.0618 H 1 noname 0.0951 39 H5 1.7382 -3.5192 -1.6791 H 1 noname 0.0953 40 H6 1.0583 -1.6533 1.3478 H 1 noname 0.0621 41 H7 2.6497 -0.7870 1.5173 H 1 noname 0.0621 42 H8 1.0046 -4.1782 0.3358 H 1 noname 0.0682 43 H9 3.1480 3.8021 -1.4996 H 1 noname 0.0682 44 H10 2.5079 -5.8760 1.5530 H 1 noname 0.0658 45 H11 4.4786 4.4656 -3.6340 H 1 noname 0.0658 46 H12 1.1138 -1.1803 -4.5905 H 1 noname 0.0591 47 H13 2.1281 -2.0896 -3.4714 H 1 noname 0.0591 48 H14 4.5198 -6.5935 0.1670 H 1 noname 0.0657 49 H15 6.8237 3.4817 -3.6603 H 1 noname 0.0657 50 H16 5.3283 -3.8604 -0.5966 H 1 noname 0.0657 51 H17 5.9374 0.7542 -2.8127 H 1 noname 0.0657 52 H18 0.3147 1.6996 -3.2352 H 1 noname 0.2106 53 H19 4.9629 -6.4005 -2.2781 H 1 noname 0.0591 54 H20 6.4065 -6.0238 -1.3200 H 1 noname 0.0591 55 H21 8.0084 0.6532 -1.5817 H 1 noname 0.0591 56 H22 8.3139 1.3586 -3.1817 H 1 noname 0.0591 57 H23 0.7569 -0.0301 2.3790 H 1 noname 0.2102 58 H24 2.5089 -2.6931 1.3054 H 1 noname 0.2108 59 H25 2.7356 3.4960 -3.6952 H 1 noname 0.2108 60 H26 1.1030 -6.4653 -0.1157 H 1 noname 0.2106 61 H27 6.2011 5.2921 -2.3839 H 1 noname 0.2106 62 H28 0.4681 -3.3912 -4.4209 H 1 noname 0.2101 63 H29 4.7336 -5.6990 2.2033 H 1 noname 0.2106 64 H30 5.3190 3.0411 -5.2735 H 1 noname 0.2106 65 H31 6.6380 -5.4238 -3.5313 H 1 noname 0.2101 66 H32 9.3510 2.5418 -1.4723 H 1 noname 0.2101 @BOND 1 1 18 1 2 1 20 1 3 17 2 1 4 21 2 1 5 18 3 1 6 22 3 1 7 4 21 1 8 4 32 1 9 5 22 1 10 5 31 1 11 19 6 1 12 6 52 1 13 7 23 1 14 7 57 1 15 24 8 1 16 8 58 1 17 25 9 1 18 9 59 1 19 26 10 1 20 10 60 1 21 27 11 1 22 11 61 1 23 12 28 1 24 12 62 1 25 29 13 1 26 13 63 1 27 30 14 1 28 14 64 1 29 15 33 1 30 15 65 1 31 16 34 1 32 16 66 1 33 17 18 1 34 17 19 1 35 17 35 1 36 18 23 1 37 19 20 1 38 19 36 1 39 20 28 1 40 20 37 1 41 21 25 1 42 21 38 1 43 22 24 1 44 22 39 1 45 23 40 1 46 23 41 1 47 24 26 1 48 24 42 1 49 25 27 1 50 25 43 1 51 26 29 1 52 26 44 1 53 27 30 1 54 27 45 1 55 28 46 1 56 28 47 1 57 29 31 1 58 29 48 1 59 30 32 1 60 30 49 1 61 31 33 1 62 31 50 1 63 32 34 1 64 32 51 1 65 33 53 1 66 33 54 1 67 34 55 1 68 34 56 1 @SUBSTRUCTURE 1 noname 1