@MOLECULE 71587158 71 72 1 SMALL USER_CHARGES @ATOM 1 O1 0.5293 1.1850 1.1792 O.3 1 noname -0.3423 2 O2 0.9022 -0.8995 0.0115 O.3 1 noname -0.3415 3 O3 1.0780 -3.2497 1.6533 O.3 1 noname -0.3361 4 O4 2.5275 -4.5935 2.9528 O.3 1 noname -0.3440 5 O5 1.7744 3.1648 -2.1118 O.3 1 noname -0.3883 6 O6 -0.1733 3.7339 -0.4051 O.3 1 noname -0.3874 7 O7 2.1338 -4.8334 -0.4261 O.3 1 noname -0.3849 8 O8 2.3793 -7.6223 1.8326 O.3 1 noname -0.3873 9 O9 4.9196 -7.0028 2.1486 O.3 1 noname -0.3875 10 O10 -1.0957 -1.7721 -1.8277 O.3 1 noname -0.3874 11 O11 -0.2998 2.2504 3.6408 O.3 1 noname -0.3934 12 O12 -3.8628 -1.5786 -1.0976 O.3 1 noname -0.3878 13 O13 -1.7866 -3.6276 2.4823 O.2 1 noname -0.2943 14 O14 -4.4271 -1.9179 1.7251 O.3 1 noname -0.3934 15 O15 5.4788 0.0285 -0.1589 O.2 1 noname -0.2973 16 N1 3.3244 0.7020 -0.0810 N.3 1 noname -0.0737 17 C1 2.1163 1.1896 -0.6948 C.3 1 noname 0.0936 18 C2 2.0699 2.7631 -0.7625 C.3 1 noname 0.1032 19 C3 0.8494 0.5548 -0.1136 C.3 1 noname 0.1767 20 C4 1.0714 3.4362 0.2452 C.3 1 noname 0.1102 21 C5 0.8399 2.5810 1.5327 C.3 1 noname 0.1123 22 C6 -0.3217 -1.5047 0.5069 C.3 1 noname 0.1223 23 C7 -0.1250 -3.0289 0.8306 C.3 1 noname 0.1448 24 C8 1.4672 -4.6237 1.9742 C.3 1 noname 0.1872 25 C9 1.7260 -5.5609 0.7437 C.3 1 noname 0.1334 26 C10 2.8561 -6.5894 0.9826 C.3 1 noname 0.1133 27 C11 4.1496 -5.9481 1.5574 C.3 1 noname 0.1087 28 C12 -1.4684 -1.2492 -0.5497 C.3 1 noname 0.1114 29 C13 3.8993 -4.7335 2.5160 C.3 1 noname 0.0866 30 C14 -0.2894 3.0533 2.4628 C.3 1 noname 0.0722 31 C15 -2.8456 -1.8188 -0.1334 C.3 1 noname 0.1057 32 C16 4.7917 -4.8643 3.7835 C.3 1 noname -0.0359 33 C17 -1.2943 -3.7883 1.3466 C.2 1 noname 0.1454 34 C18 4.4845 0.4579 -0.7810 C.2 1 noname 0.0386 35 C19 -3.2636 -1.2597 1.2624 C.3 1 noname 0.0718 36 C20 4.7081 0.6546 -2.2297 C.3 1 noname 0.0095 37 H1 2.0653 0.8164 -1.7160 H 1 noname 0.0550 38 H2 3.0750 3.1556 -0.5626 H 1 noname 0.0647 39 H3 0.0841 0.9055 -0.8085 H 1 noname 0.0940 40 H4 1.5062 4.3845 0.5672 H 1 noname 0.0656 41 H5 1.7704 2.5241 2.1000 H 1 noname 0.0657 42 H6 -0.5260 -1.0002 1.4455 H 1 noname 0.0665 43 H7 0.6667 -5.0882 2.5543 H 1 noname 0.0951 44 H8 0.0169 -3.3895 -0.1680 H 1 noname 0.0713 45 H9 0.7909 -6.0963 0.5076 H 1 noname 0.0682 46 H10 3.1042 -7.0767 0.0324 H 1 noname 0.0658 47 H11 4.7728 -5.5724 0.7396 H 1 noname 0.0656 48 H12 -1.6746 -0.1895 -0.6832 H 1 noname 0.0657 49 H13 4.1872 -3.8063 2.0036 H 1 noname 0.0629 50 H14 3.3242 0.5462 0.8906 H 1 noname 0.1316 51 H15 -1.2606 2.9627 1.9652 H 1 noname 0.0591 52 H16 -0.1047 4.0924 2.7326 H 1 noname 0.0591 53 H17 -2.8280 -2.8911 -0.1746 H 1 noname 0.0652 54 H18 1.7459 4.1463 -2.1134 H 1 noname 0.2106 55 H19 0.0428 4.3665 -1.1283 H 1 noname 0.2106 56 H20 5.8426 -4.9874 3.4983 H 1 noname 0.0258 57 H21 4.4918 -5.7482 4.3562 H 1 noname 0.0258 58 H22 4.7127 -3.9922 4.4315 H 1 noname 0.0258 59 H23 -1.6934 -4.5485 0.7862 H 1 noname 0.1071 60 H24 -3.3881 -0.1896 1.1792 H 1 noname 0.0591 61 H25 -2.5300 -1.3953 2.0506 H 1 noname 0.0591 62 H26 1.3556 -4.3129 -0.7017 H 1 noname 0.2108 63 H27 1.6153 -8.0670 1.4095 H 1 noname 0.2106 64 H28 5.1400 -7.6693 1.4648 H 1 noname 0.2106 65 H29 -0.2757 -1.3317 -2.1344 H 1 noname 0.2106 66 H30 -1.0194 2.5507 4.2344 H 1 noname 0.2101 67 H31 -3.9679 -0.6130 -1.2280 H 1 noname 0.2106 68 H32 4.9831 -0.2957 -2.6872 H 1 noname 0.0324 69 H33 3.7942 1.0289 -2.6910 H 1 noname 0.0324 70 H34 5.5119 1.3756 -2.3787 H 1 noname 0.0324 71 H35 -4.6792 -1.5585 2.6012 H 1 noname 0.2101 @BOND 1 1 19 1 2 1 21 1 3 19 2 1 4 22 2 1 5 23 3 1 6 24 3 1 7 4 24 1 8 4 29 1 9 18 5 1 10 5 54 1 11 20 6 1 12 6 55 1 13 25 7 1 14 7 62 1 15 26 8 1 16 8 63 1 17 27 9 1 18 9 64 1 19 28 10 1 20 10 65 1 21 11 30 1 22 11 66 1 23 31 12 1 24 12 67 1 25 13 33 2 26 14 35 1 27 14 71 1 28 15 34 2 29 17 16 1 30 16 34 1 31 16 50 1 32 17 18 1 33 17 19 1 34 17 37 1 35 18 20 1 36 18 38 1 37 19 39 1 38 20 21 1 39 20 40 1 40 21 30 1 41 21 41 1 42 22 23 1 43 22 28 1 44 22 42 1 45 23 33 1 46 23 44 1 47 24 25 1 48 24 43 1 49 25 26 1 50 25 45 1 51 26 27 1 52 26 46 1 53 27 29 1 54 27 47 1 55 28 31 1 56 28 48 1 57 29 32 1 58 29 49 1 59 30 51 1 60 30 52 1 61 31 35 1 62 31 53 1 63 32 56 1 64 32 57 1 65 32 58 1 66 33 59 1 67 34 36 1 68 35 60 1 69 35 61 1 70 36 68 1 71 36 69 1 72 36 70 1 @SUBSTRUCTURE 1 noname 1