@MOLECULE HT2LIG000010 57 61 1 SMALL USER_CHARGES @ATOM 1 C1 -21.1656 -9.3395 6.6840 C.3 1 UNK 0.0000 2 O2 -19.8850 -9.4489 7.2896 O.3 1 UNK 0.0000 3 C3 -18.8992 -8.5696 6.8846 C.ar 1 UNK 0.0000 4 C4 -19.1041 -7.5154 5.9648 C.ar 1 UNK 0.0000 5 C5 -18.0349 -6.6830 5.5756 C.ar 1 UNK 0.0000 6 C6 -16.7526 -6.9147 6.1179 C.ar 1 UNK 0.0000 7 C7 -16.5262 -7.9273 7.0701 C.ar 1 UNK 0.0000 8 O8 -15.2308 -8.0086 7.5427 O.3 1 UNK 0.0000 9 C9 -14.9737 -8.6854 8.7638 C.3 1 UNK 0.0000 10 C10 -17.6172 -8.7657 7.4377 C.ar 1 UNK 0.0000 11 O11 -17.5096 -9.8127 8.3044 O.3 1 UNK 0.0000 12 C12 -18.2848 -5.5604 4.5643 C.3 1 UNK 0.0000 13 C13 -18.4030 -4.1477 5.1674 C.3 1 UNK 0.0000 14 C14 -17.0625 -3.4944 5.4031 C.3 1 UNK 0.0000 15 C15 -17.4045 -2.3445 6.3535 C.3 1 UNK 0.0000 16 O16 -18.4720 -2.8996 7.1197 O.3 1 UNK 0.0000 17 C17 -19.0937 -3.9162 6.4990 C.2 1 UNK 0.0000 18 O18 -20.0730 -4.5417 6.8985 O.2 1 UNK 0.0000 19 C19 -16.3416 -3.2362 4.0710 C.3 1 UNK 0.0000 20 N20 -17.0074 -2.1633 3.3422 N.3 1 UNK 0.0000 21 C21 -16.3143 -0.8819 3.3508 C.3 1 UNK 0.0000 22 C22 -15.0243 -0.9278 2.5565 C.2 1 UNK 0.0000 23 C23 -14.8233 -0.2436 1.4211 C.2 1 UNK 0.0000 24 C24 -16.3437 -4.4946 3.2021 C.ar 1 UNK 0.0000 25 C25 -15.4251 -4.5580 2.1254 C.ar 1 UNK 0.0000 26 C26 -15.4346 -5.6942 1.3037 C.ar 1 UNK 0.0000 27 O27 -14.6586 -5.9683 0.2246 O.3 1 UNK 0.0000 28 C28 -15.0721 -7.2305 -0.2334 C.3 1 UNK 0.0000 29 O29 -16.1120 -7.6989 0.5861 O.3 1 UNK 0.0000 30 C30 -16.3098 -6.7350 1.5202 C.ar 1 UNK 0.0000 31 C31 -17.2350 -6.7103 2.5726 C.ar 1 UNK 0.0000 32 C32 -17.2588 -5.5785 3.4250 C.ar 1 UNK 0.0000 33 H33 -19.2486 -5.7661 4.0960 H 1 UNK 0.0000 34 H34 -18.9428 -3.5338 4.4464 H 1 UNK 0.0000 35 H35 -16.4389 -4.1813 5.9742 H 1 UNK 0.0000 36 H36 -15.3034 -2.9765 4.2818 H 1 UNK 0.0000 37 H37 -21.1062 -9.4613 5.6014 H 1 UNK 0.0000 38 H38 -21.8152 -10.1269 7.0664 H 1 UNK 0.0000 39 H39 -21.6359 -8.3828 6.9151 H 1 UNK 0.0000 40 H40 -20.0800 -7.3271 5.5452 H 1 UNK 0.0000 41 H41 -15.9152 -6.3080 5.8096 H 1 UNK 0.0000 42 H42 -13.9777 -8.4197 9.1172 H 1 UNK 0.0000 43 H43 -15.6814 -8.4002 9.5437 H 1 UNK 0.0000 44 H44 -14.9910 -9.7671 8.6292 H 1 UNK 0.0000 45 H45 -18.3682 -10.2097 8.3638 H 1 UNK 0.0000 46 H46 -16.5598 -2.0560 6.9790 H 1 UNK 0.0000 47 H47 -17.7667 -1.4662 5.8184 H 1 UNK 0.0000 48 H48 -17.1904 -2.4648 2.3919 H 1 UNK 0.0000 49 H49 -16.9770 -0.1287 2.9206 H 1 UNK 0.0000 50 H50 -16.1009 -0.5685 4.3739 H 1 UNK 0.0000 51 H51 -14.2239 -1.5451 2.9402 H 1 UNK 0.0000 52 H52 -15.5917 0.3898 1.0015 H 1 UNK 0.0000 53 H53 -13.8849 -0.3079 0.8897 H 1 UNK 0.0000 54 H54 -14.7332 -3.7529 1.9280 H 1 UNK 0.0000 55 H55 -14.2340 -7.9273 -0.1927 H 1 UNK 0.0000 56 H56 -15.4252 -7.1500 -1.2622 H 1 UNK 0.0000 57 H57 -17.9096 -7.5399 2.7256 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 41 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 42 1 18 9 43 1 19 9 44 1 20 10 11 1 21 11 45 1 22 12 33 1 23 12 32 1 24 12 13 1 25 13 34 1 26 13 17 1 27 13 14 1 28 14 35 1 29 14 15 1 30 14 19 1 31 15 16 1 32 15 46 1 33 15 47 1 34 16 17 1 35 17 18 2 36 19 36 1 37 19 20 1 38 19 24 1 39 20 21 1 40 20 48 1 41 21 22 1 42 21 49 1 43 21 50 1 44 22 23 2 45 22 51 1 46 23 52 1 47 23 53 1 48 24 32 ar 49 24 25 ar 50 25 26 ar 51 25 54 1 52 26 30 ar 53 26 27 1 54 27 28 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 30 1 59 30 31 ar 60 31 32 ar 61 31 57 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT