@MOLECULE HT2LIG000021 55 60 1 SMALL USER_CHARGES @ATOM 1 C1 1.7134 6.3775 -0.6187 C.3 1 UNK 0.0000 2 O2 0.8762 6.1860 0.5155 O.3 1 UNK 0.0000 3 C3 0.4131 4.9116 0.7695 C.2 1 UNK 0.0000 4 C4 0.4557 3.8905 -0.1217 C.2 1 UNK 0.0000 5 C5 0.0114 2.5317 0.1741 C.2 1 UNK 0.0000 6 C6 -0.4608 2.2366 1.4080 C.2 1 UNK 0.0000 7 C7 -0.5625 3.2404 2.4817 C.2 1 UNK 0.0000 8 O8 -0.9808 2.9575 3.6056 O.2 1 UNK 0.0000 9 C9 -0.1131 4.6849 2.1376 C.2 1 UNK 0.0000 10 O10 -0.2023 5.5784 2.9824 O.2 1 UNK 0.0000 11 C11 0.0876 1.4605 -0.9226 C.3 1 UNK 0.0000 12 C12 1.4364 0.7129 -1.0062 C.3 1 UNK 0.0000 13 C13 1.5521 -0.3574 0.0545 C.3 1 UNK 0.0000 14 C14 3.0565 -0.6494 0.0762 C.3 1 UNK 0.0000 15 O15 3.6142 0.6297 -0.2114 O.3 1 UNK 0.0000 16 C16 2.7588 1.4438 -0.8419 C.2 1 UNK 0.0000 17 O17 2.9831 2.5815 -1.2468 O.2 1 UNK 0.0000 18 C18 0.5514 -1.4884 -0.2267 C.3 1 UNK 0.0000 19 N19 0.9609 -2.3008 -1.3661 N.pl3 1 UNK 0.0000 20 C20 1.0498 -3.6874 -1.1706 C.ar 1 UNK 0.0000 21 C21 0.4221 -4.5323 -2.1101 C.ar 1 UNK 0.0000 22 C22 0.4702 -5.9316 -1.9587 C.ar 1 UNK 0.0000 23 C23 1.1537 -6.4994 -0.8671 C.ar 1 UNK 0.0000 24 C24 1.7930 -5.6644 0.0690 C.ar 1 UNK 0.0000 25 C25 1.7468 -4.2652 -0.0790 C.ar 1 UNK 0.0000 26 F26 2.3828 -3.4862 0.8295 F 1 UNK 0.0000 27 C27 -0.8444 -0.9249 -0.4943 C.ar 1 UNK 0.0000 28 C28 -1.9395 -1.8183 -0.4123 C.ar 1 UNK 0.0000 29 C29 -3.2245 -1.3260 -0.6785 C.ar 1 UNK 0.0000 30 O30 -4.4086 -1.9874 -0.6528 O.3 1 UNK 0.0000 31 C31 -5.3872 -1.0335 -0.9784 C.3 1 UNK 0.0000 32 O32 -4.7621 0.2013 -1.2200 O.3 1 UNK 0.0000 33 C33 -3.4366 -0.0091 -1.0207 C.ar 1 UNK 0.0000 34 C34 -2.3782 0.9056 -1.1198 C.ar 1 UNK 0.0000 35 C35 -1.0639 0.4484 -0.8505 C.ar 1 UNK 0.0000 36 H36 -0.0340 1.9844 -1.8726 H 1 UNK 0.0000 37 H37 1.4898 0.2321 -1.9831 H 1 UNK 0.0000 38 H38 1.2967 0.0784 1.0216 H 1 UNK 0.0000 39 H39 0.4732 -2.0993 0.6740 H 1 UNK 0.0000 40 H40 2.5575 5.6850 -0.6182 H 1 UNK 0.0000 41 H41 2.1210 7.3889 -0.5956 H 1 UNK 0.0000 42 H42 1.1572 6.2704 -1.5510 H 1 UNK 0.0000 43 H43 0.8475 4.0626 -1.1124 H 1 UNK 0.0000 44 H44 -0.7973 1.2405 1.6530 H 1 UNK 0.0000 45 H45 3.3916 -1.0328 1.0397 H 1 UNK 0.0000 46 H46 3.3469 -1.3550 -0.7026 H 1 UNK 0.0000 47 H47 0.4684 -2.0423 -2.2089 H 1 UNK 0.0000 48 H48 -0.1118 -4.1151 -2.9513 H 1 UNK 0.0000 49 H49 -0.0199 -6.5693 -2.6808 H 1 UNK 0.0000 50 H50 1.1900 -7.5731 -0.7486 H 1 UNK 0.0000 51 H51 2.3245 -6.0935 0.9053 H 1 UNK 0.0000 52 H52 -1.7944 -2.8565 -0.1521 H 1 UNK 0.0000 53 H53 -5.9283 -1.3520 -1.8701 H 1 UNK 0.0000 54 H54 -6.0882 -0.9318 -0.1487 H 1 UNK 0.0000 55 H55 -2.5744 1.9344 -1.3840 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 9 1 7 3 4 2 8 4 5 1 9 4 43 1 10 5 6 2 11 5 11 1 12 6 7 1 13 6 44 1 14 7 8 2 15 7 9 1 16 9 10 2 17 11 36 1 18 11 35 1 19 11 12 1 20 12 37 1 21 12 16 1 22 12 13 1 23 13 38 1 24 13 14 1 25 13 18 1 26 14 15 1 27 14 45 1 28 14 46 1 29 15 16 1 30 16 17 2 31 18 39 1 32 18 19 1 33 18 27 1 34 19 20 1 35 19 47 1 36 20 25 ar 37 20 21 ar 38 21 22 ar 39 21 48 1 40 22 23 ar 41 22 49 1 42 23 24 ar 43 23 50 1 44 24 25 ar 45 24 51 1 46 25 26 1 47 27 35 ar 48 27 28 ar 49 28 29 ar 50 28 52 1 51 29 33 ar 52 29 30 1 53 30 31 1 54 31 32 1 55 31 53 1 56 31 54 1 57 32 33 1 58 33 34 ar 59 34 35 ar 60 34 55 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT