@MOLECULE HT2LIG000041 60 65 1 SMALL USER_CHARGES @ATOM 1 C1 -1.2179 1.7322 -5.9795 C.3 1 UNK 0.0000 2 O2 0.0367 2.3899 -5.8988 O.3 1 UNK 0.0000 3 C3 0.7300 2.3416 -4.7066 C.ar 1 UNK 0.0000 4 C4 0.2731 1.6547 -3.5564 C.ar 1 UNK 0.0000 5 C5 1.0282 1.6556 -2.3613 C.ar 1 UNK 0.0000 6 C6 2.2626 2.3380 -2.3261 C.ar 1 UNK 0.0000 7 C7 2.7395 3.0292 -3.4643 C.ar 1 UNK 0.0000 8 O8 3.9296 3.7275 -3.5120 O.3 1 UNK 0.0000 9 C9 4.7108 3.7901 -2.3272 C.3 1 UNK 0.0000 10 C10 1.9651 3.0216 -4.6400 C.ar 1 UNK 0.0000 11 O11 2.4491 3.6985 -5.7194 O.3 1 UNK 0.0000 12 C12 0.5394 0.9209 -1.1077 C.3 1 UNK 0.0000 13 C13 -0.3656 1.7544 -0.1842 C.3 1 UNK 0.0000 14 C14 -1.7565 1.9259 -0.7508 C.3 1 UNK 0.0000 15 C15 -2.2914 3.1092 0.0671 C.3 1 UNK 0.0000 16 O16 -1.1210 3.8929 0.2784 O.3 1 UNK 0.0000 17 C17 0.0080 3.1800 0.1774 C.2 1 UNK 0.0000 18 O18 1.1549 3.5752 0.3723 O.2 1 UNK 0.0000 19 C19 -2.4931 0.5691 -0.7757 C.3 1 UNK 0.0000 20 N20 -2.9917 0.1838 0.5383 N.pl3 1 UNK 0.0000 21 C21 -4.2406 0.5798 1.0405 C.ar 1 UNK 0.0000 22 C22 -4.6049 0.1264 2.3251 C.ar 1 UNK 0.0000 23 C23 -5.8420 0.4899 2.8909 C.ar 1 UNK 0.0000 24 C24 -6.7321 1.3093 2.1723 C.ar 1 UNK 0.0000 25 C25 -6.3797 1.7655 0.8886 C.ar 1 UNK 0.0000 26 C26 -5.1408 1.4051 0.3242 C.ar 1 UNK 0.0000 27 C27 -1.5893 -0.5452 -1.3131 C.ar 1 UNK 0.0000 28 C28 -2.2006 -1.7763 -1.6546 C.ar 1 UNK 0.0000 29 C29 -1.3908 -2.8158 -2.1340 C.ar 1 UNK 0.0000 30 O30 -1.7531 -4.0649 -2.5207 O.3 1 UNK 0.0000 31 C31 -0.5659 -4.7026 -2.9178 C.3 1 UNK 0.0000 32 O32 0.5094 -3.8141 -2.7540 O.3 1 UNK 0.0000 33 C33 -0.0293 -2.6651 -2.2742 C.ar 1 UNK 0.0000 34 C34 0.6157 -1.4654 -1.9430 C.ar 1 UNK 0.0000 35 C35 -0.1689 -0.3915 -1.4550 C.ar 1 UNK 0.0000 36 H36 1.4232 0.6527 -0.5263 H 1 UNK 0.0000 37 H37 -0.4526 1.2223 0.7633 H 1 UNK 0.0000 38 H38 -1.6718 2.2710 -1.7814 H 1 UNK 0.0000 39 H39 -3.3288 0.6372 -1.4725 H 1 UNK 0.0000 40 H40 -1.6348 1.8778 -6.9760 H 1 UNK 0.0000 41 H41 -1.1160 0.6584 -5.8174 H 1 UNK 0.0000 42 H42 -1.9291 2.1426 -5.2615 H 1 UNK 0.0000 43 H43 -0.6608 1.1161 -3.5772 H 1 UNK 0.0000 44 H44 2.8250 2.3309 -1.4048 H 1 UNK 0.0000 45 H45 5.0396 2.7982 -2.0138 H 1 UNK 0.0000 46 H46 4.1628 4.2639 -1.5112 H 1 UNK 0.0000 47 H47 5.6027 4.3873 -2.5152 H 1 UNK 0.0000 48 H48 3.2760 4.0862 -5.4713 H 1 UNK 0.0000 49 H49 -2.6822 2.7969 1.0357 H 1 UNK 0.0000 50 H50 -3.0644 3.6660 -0.4625 H 1 UNK 0.0000 51 H51 -2.5033 -0.5727 0.9990 H 1 UNK 0.0000 52 H52 -3.9356 -0.5037 2.8927 H 1 UNK 0.0000 53 H53 -6.1081 0.1376 3.8768 H 1 UNK 0.0000 54 H54 -7.6836 1.5852 2.6038 H 1 UNK 0.0000 55 H55 -7.0627 2.3919 0.3333 H 1 UNK 0.0000 56 H56 -4.9104 1.7759 -0.6618 H 1 UNK 0.0000 57 H57 -3.2661 -1.9178 -1.5459 H 1 UNK 0.0000 58 H58 -0.6404 -4.9964 -3.9657 H 1 UNK 0.0000 59 H59 -0.4033 -5.5903 -2.3052 H 1 UNK 0.0000 60 H60 1.6841 -1.3678 -2.0685 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 43 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 44 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 45 1 18 9 46 1 19 9 47 1 20 10 11 1 21 11 48 1 22 12 36 1 23 12 35 1 24 12 13 1 25 13 37 1 26 13 17 1 27 13 14 1 28 14 38 1 29 14 15 1 30 14 19 1 31 15 16 1 32 15 49 1 33 15 50 1 34 16 17 1 35 17 18 2 36 19 39 1 37 19 20 1 38 19 27 1 39 20 21 1 40 20 51 1 41 21 26 ar 42 21 22 ar 43 22 23 ar 44 22 52 1 45 23 24 ar 46 23 53 1 47 24 25 ar 48 24 54 1 49 25 26 ar 50 25 55 1 51 26 56 1 52 27 35 ar 53 27 28 ar 54 28 29 ar 55 28 57 1 56 29 33 ar 57 29 30 1 58 30 31 1 59 31 32 1 60 31 58 1 61 31 59 1 62 32 33 1 63 33 34 ar 64 34 35 ar 65 34 60 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT