@MOLECULE HT2LIG000684 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 6.7005 1.8308 1.0464 O.3 1 UNK 0.0000 2 C2 5.6475 1.3119 0.2663 C.3 1 UNK 0.0000 3 C3 5.3178 -0.1113 0.7363 C.3 1 UNK 0.0000 4 N4 4.2703 -0.6990 -0.0895 N.3 1 UNK 0.0000 5 C5 3.8899 -2.0561 0.3005 C.3 1 UNK 0.0000 6 C6 2.7863 -2.6300 -0.6111 C.3 1 UNK 0.0000 7 O7 2.7794 -4.0289 -0.4254 O.3 1 UNK 0.0000 8 C8 1.3724 -2.0972 -0.3023 C.3 1 UNK 0.0000 9 O9 1.2667 -0.7547 -0.7532 O.3 1 UNK 0.0000 10 C10 0.0846 -0.0789 -0.5450 C.ar 1 UNK 0.0000 11 C11 0.0843 1.3015 -0.8142 C.ar 1 UNK 0.0000 12 C12 -1.0801 2.0789 -0.6608 C.ar 1 UNK 0.0000 13 O13 -0.9826 3.4150 -0.9472 O.3 1 UNK 0.0000 14 C14 -2.2911 1.4642 -0.2375 C.ar 1 UNK 0.0000 15 C15 -3.5691 2.2211 -0.0970 C.2 1 UNK 0.0000 16 O16 -3.6247 3.4494 -0.2217 O.2 1 UNK 0.0000 17 C17 -4.7797 1.4047 0.1592 C.ar 1 UNK 0.0000 18 C18 -6.0650 1.9946 0.1347 C.ar 1 UNK 0.0000 19 C19 -7.2116 1.2079 0.3603 C.ar 1 UNK 0.0000 20 C20 -7.0786 -0.1692 0.6165 C.ar 1 UNK 0.0000 21 C21 -5.7996 -0.7582 0.6476 C.ar 1 UNK 0.0000 22 C22 -4.6474 0.0214 0.4176 C.ar 1 UNK 0.0000 23 O23 -3.4212 -0.5963 0.4615 O.3 1 UNK 0.0000 24 C24 -2.2943 0.0736 0.0438 C.ar 1 UNK 0.0000 25 C25 -1.1144 -0.6831 -0.1016 C.ar 1 UNK 0.0000 26 H26 7.4694 1.2973 0.9176 H 1 UNK 0.0000 27 H27 4.7746 1.9602 0.3635 H 1 UNK 0.0000 28 H28 5.9437 1.3214 -0.7836 H 1 UNK 0.0000 29 H29 6.2152 -0.7306 0.6975 H 1 UNK 0.0000 30 H30 4.9999 -0.0847 1.7803 H 1 UNK 0.0000 31 H31 4.5297 -0.6756 -1.0709 H 1 UNK 0.0000 32 H32 3.5624 -2.0815 1.3414 H 1 UNK 0.0000 33 H33 4.7662 -2.7041 0.2406 H 1 UNK 0.0000 34 H34 3.0279 -2.4446 -1.6589 H 1 UNK 0.0000 35 H35 2.1743 -4.4098 -1.0434 H 1 UNK 0.0000 36 H36 1.1608 -2.1664 0.7664 H 1 UNK 0.0000 37 H37 0.6380 -2.7062 -0.8316 H 1 UNK 0.0000 38 H38 0.9991 1.7722 -1.1452 H 1 UNK 0.0000 39 H39 -1.7899 3.8921 -0.7806 H 1 UNK 0.0000 40 H40 -6.1752 3.0523 -0.0640 H 1 UNK 0.0000 41 H41 -8.1925 1.6612 0.3357 H 1 UNK 0.0000 42 H42 -7.9566 -0.7742 0.7902 H 1 UNK 0.0000 43 H43 -5.7004 -1.8151 0.8476 H 1 UNK 0.0000 44 H44 -1.1621 -1.7374 0.1201 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 26 1 3 2 3 1 4 2 27 1 5 2 28 1 6 3 4 1 7 3 29 1 8 3 30 1 9 4 5 1 10 4 31 1 11 5 6 1 12 5 32 1 13 5 33 1 14 6 7 1 15 6 8 1 16 6 34 1 17 7 35 1 18 8 9 1 19 8 36 1 20 8 37 1 21 9 10 1 22 10 25 ar 23 10 11 ar 24 11 12 ar 25 11 38 1 26 12 13 1 27 12 14 ar 28 13 39 1 29 14 24 ar 30 14 15 1 31 15 16 2 32 15 17 1 33 17 22 ar 34 17 18 ar 35 18 19 ar 36 18 40 1 37 19 20 ar 38 19 41 1 39 20 21 ar 40 20 42 1 41 21 22 ar 42 21 43 1 43 22 23 1 44 23 24 1 45 24 25 ar 46 25 44 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT