@MOLECULE 69245534 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2064 -0.4886 2.7116 O.2 1 noname -0.2920 2 N1 -2.5338 -1.5456 0.2580 N.3 1 noname -0.2932 3 C1 -1.4733 -0.8009 1.0307 C.3 1 noname 0.0734 4 C2 -3.7345 -0.7845 -0.2015 C.3 1 noname -0.0010 5 C3 -2.1166 -2.0462 -1.0691 C.3 1 noname -0.0010 6 C4 -3.4126 -2.6578 -1.5868 C.3 1 noname -0.0392 7 C5 -4.4979 -1.6832 -1.1652 C.3 1 noname -0.0392 8 C6 -0.2682 -1.7118 1.4222 C.3 1 noname -0.0300 9 C7 -0.7640 -2.8660 2.2957 C.3 1 noname -0.0514 10 C8 -2.0414 -0.2212 2.3458 C.2 1 noname 0.1002 11 C9 0.4175 -3.7591 2.6796 C.3 1 noname -0.0535 12 C10 -1.1803 0.6521 3.1570 C.2 1 noname -0.0180 13 C11 -0.0783 -4.9132 3.5531 C.3 1 noname -0.0561 14 C12 1.1032 -5.8063 3.9370 C.3 1 noname -0.0654 15 C13 -0.1207 1.4486 2.6031 C.2 1 noname -0.0178 16 C14 -1.3996 0.5987 4.5734 C.2 1 noname -0.0178 17 C15 0.7622 2.1676 3.4675 C.2 1 noname -0.0479 18 C16 -0.5335 1.3307 5.4446 C.2 1 noname -0.0479 19 C17 0.5312 2.0891 4.8754 C.2 1 noname -0.0401 20 H1 -1.1172 0.0349 0.4143 H 1 noname 0.0553 21 H2 -4.3664 -0.5509 0.6554 H 1 noname 0.0430 22 H3 -3.3949 0.1157 -0.7137 H 1 noname 0.0430 23 H4 -1.8334 -1.2053 -1.7021 H 1 noname 0.0430 24 H5 -1.2594 -2.7187 -1.0348 H 1 noname 0.0430 25 H6 -3.5796 -3.6196 -1.1019 H 1 noname 0.0280 26 H7 -3.3967 -2.8315 -2.6627 H 1 noname 0.0280 27 H8 -5.2767 -2.2192 -0.6227 H 1 noname 0.0280 28 H9 -4.9010 -1.0877 -1.9843 H 1 noname 0.0280 29 H10 0.1933 -2.1118 0.5193 H 1 noname 0.0287 30 H11 0.4653 -1.1259 1.9762 H 1 noname 0.0287 31 H12 -1.4974 -3.4519 1.7417 H 1 noname 0.0267 32 H13 -1.2255 -2.4660 3.1986 H 1 noname 0.0267 33 H14 0.8790 -4.1590 1.7767 H 1 noname 0.0266 34 H15 1.1509 -3.1732 3.2336 H 1 noname 0.0266 35 H16 -0.8117 -5.4991 2.9991 H 1 noname 0.0264 36 H17 -0.5398 -4.5133 4.4560 H 1 noname 0.0264 37 H18 0.7500 -6.6286 4.5593 H 1 noname 0.0230 38 H19 1.5647 -6.2063 3.0341 H 1 noname 0.0230 39 H20 1.8366 -5.2204 4.4910 H 1 noname 0.0230 40 H21 0.0017 1.5011 1.5918 H 1 noname 0.0630 41 H22 -2.1657 0.0442 4.9555 H 1 noname 0.0630 42 H23 1.5330 2.7194 3.0909 H 1 noname 0.0622 43 H24 -0.6747 1.3105 6.4545 H 1 noname 0.0622 44 H25 1.1556 2.5983 5.5009 H 1 noname 0.0622 @BOND 1 1 10 2 2 2 3 1 3 2 4 1 4 2 5 1 5 3 8 1 6 3 10 1 7 3 20 1 8 4 7 1 9 4 21 1 10 4 22 1 11 5 6 1 12 5 23 1 13 5 24 1 14 6 7 1 15 6 25 1 16 6 26 1 17 7 27 1 18 7 28 1 19 8 9 1 20 8 29 1 21 8 30 1 22 9 11 1 23 9 31 1 24 9 32 1 25 10 12 1 26 11 13 1 27 11 33 1 28 11 34 1 29 12 15 2 30 12 16 1 31 13 14 1 32 13 35 1 33 13 36 1 34 14 37 1 35 14 38 1 36 14 39 1 37 15 17 1 38 15 40 1 39 16 18 2 40 16 41 1 41 17 19 2 42 17 42 1 43 18 19 1 44 18 43 1 45 19 44 1 @SUBSTRUCTURE 1 noname 1