@MOLECULE HT2LIG000154 70 74 1 SMALL USER_CHARGES @ATOM 1 C1 7.2001 -2.8533 0.4224 C.3 1 UNK 0.0000 2 O2 7.2825 -1.5492 0.9791 O.3 1 UNK 0.0000 3 C3 6.1771 -0.7290 0.8721 C.ar 1 UNK 0.0000 4 C4 4.9592 -1.1023 0.2564 C.ar 1 UNK 0.0000 5 C5 3.8738 -0.2023 0.1981 C.ar 1 UNK 0.0000 6 C6 4.0230 1.0931 0.7462 C.ar 1 UNK 0.0000 7 C7 5.2359 1.4914 1.3568 C.ar 1 UNK 0.0000 8 O8 5.4458 2.7419 1.9007 O.3 1 UNK 0.0000 9 C9 4.4648 3.7447 1.6866 C.3 1 UNK 0.0000 10 C10 6.2968 0.5630 1.4185 C.ar 1 UNK 0.0000 11 O11 7.4811 0.8951 2.0054 O.3 1 UNK 0.0000 12 C12 2.5660 -0.6395 -0.4743 C.3 1 UNK 0.0000 13 C13 1.5539 -1.3178 0.4668 C.3 1 UNK 0.0000 14 C14 0.9048 -0.3267 1.4028 C.3 1 UNK 0.0000 15 C15 0.3141 -1.2271 2.4918 C.3 1 UNK 0.0000 16 O16 1.2582 -2.2937 2.5448 O.3 1 UNK 0.0000 17 C17 1.9880 -2.4105 1.4254 C.2 1 UNK 0.0000 18 O18 2.8338 -3.2650 1.1748 O.2 1 UNK 0.0000 19 C19 -0.0073 0.6230 0.6134 C.3 1 UNK 0.0000 20 O20 -1.2116 -0.0637 0.2821 O.3 1 UNK 0.0000 21 C21 -2.3961 0.5498 0.4159 C.2 1 UNK 0.0000 22 O22 -2.5559 1.7009 0.8131 O.2 1 UNK 0.0000 23 N23 -3.3906 -0.3260 0.0379 N.am 1 UNK 0.0000 24 C24 -4.8016 0.0394 0.0494 C.3 1 UNK 0.0000 25 C25 -5.7060 -1.2012 0.0232 C.3 1 UNK 0.0000 26 C26 -7.1968 -0.8205 0.0489 C.3 1 UNK 0.0000 27 N27 -8.0553 -1.9919 0.2212 N.3 1 UNK 0.0000 28 C28 -8.1107 -2.8061 -0.9897 C.3 1 UNK 0.0000 29 C29 -9.4067 -1.5549 0.5543 C.3 1 UNK 0.0000 30 C30 0.6845 1.1388 -0.6580 C.ar 1 UNK 0.0000 31 C31 0.1117 2.2516 -1.3210 C.ar 1 UNK 0.0000 32 C32 0.7279 2.7256 -2.4882 C.ar 1 UNK 0.0000 33 O33 0.3630 3.7665 -3.2778 O.3 1 UNK 0.0000 34 C34 1.3172 3.8205 -4.3075 C.3 1 UNK 0.0000 35 O35 2.2542 2.7911 -4.1185 O.3 1 UNK 0.0000 36 C36 1.8658 2.1382 -2.9950 C.ar 1 UNK 0.0000 37 C37 2.4678 1.0384 -2.3676 C.ar 1 UNK 0.0000 38 C38 1.8763 0.5319 -1.1840 C.ar 1 UNK 0.0000 39 H39 2.8276 -1.3675 -1.2444 H 1 UNK 0.0000 40 H40 0.7753 -1.7638 -0.1532 H 1 UNK 0.0000 41 H41 -0.2171 1.4779 1.2585 H 1 UNK 0.0000 42 H42 7.0204 -2.8159 -0.6531 H 1 UNK 0.0000 43 H43 8.1456 -3.3720 0.5792 H 1 UNK 0.0000 44 H44 6.4165 -3.4435 0.8999 H 1 UNK 0.0000 45 H45 4.8322 -2.0869 -0.1674 H 1 UNK 0.0000 46 H46 3.1950 1.7811 0.6899 H 1 UNK 0.0000 47 H47 4.2772 3.8989 0.6228 H 1 UNK 0.0000 48 H48 3.5281 3.5004 2.1888 H 1 UNK 0.0000 49 H49 4.8234 4.6883 2.0975 H 1 UNK 0.0000 50 H50 8.0545 0.1442 1.9502 H 1 UNK 0.0000 51 H51 1.6825 0.2754 1.8735 H 1 UNK 0.0000 52 H52 0.2235 -0.7157 3.4502 H 1 UNK 0.0000 53 H53 -0.6618 -1.6252 2.2119 H 1 UNK 0.0000 54 H54 -3.0966 -1.2382 -0.2740 H 1 UNK 0.0000 55 H55 -5.0187 0.6342 0.9396 H 1 UNK 0.0000 56 H56 -5.0071 0.6764 -0.8126 H 1 UNK 0.0000 57 H57 -5.4816 -1.7910 -0.8651 H 1 UNK 0.0000 58 H58 -5.4823 -1.8317 0.8854 H 1 UNK 0.0000 59 H59 -7.4720 -0.2664 -0.8503 H 1 UNK 0.0000 60 H60 -7.3558 -0.1445 0.8912 H 1 UNK 0.0000 61 H61 -8.4649 -2.2296 -1.8459 H 1 UNK 0.0000 62 H62 -8.7857 -3.6514 -0.8498 H 1 UNK 0.0000 63 H63 -7.1337 -3.2201 -1.2375 H 1 UNK 0.0000 64 H64 -10.0624 -2.4127 0.7099 H 1 UNK 0.0000 65 H65 -9.8360 -0.9374 -0.2366 H 1 UNK 0.0000 66 H66 -9.4090 -0.9743 1.4779 H 1 UNK 0.0000 67 H67 -0.7804 2.7310 -0.9441 H 1 UNK 0.0000 68 H68 1.8244 4.7859 -4.2869 H 1 UNK 0.0000 69 H69 0.8235 3.6938 -5.2717 H 1 UNK 0.0000 70 H70 3.3709 0.6066 -2.7740 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 46 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 47 1 18 9 48 1 19 9 49 1 20 10 11 1 21 11 50 1 22 12 39 1 23 12 38 1 24 12 13 1 25 13 40 1 26 13 17 1 27 13 14 1 28 14 15 1 29 14 19 1 30 14 51 1 31 15 16 1 32 15 52 1 33 15 53 1 34 16 17 1 35 17 18 2 36 19 41 1 37 19 20 1 38 19 30 1 39 20 21 1 40 21 22 2 41 21 23 am BACKBONE|DICT|INTERRES 42 23 24 1 43 23 54 1 44 24 25 1 45 24 55 1 46 24 56 1 47 25 26 1 48 25 57 1 49 25 58 1 50 26 27 1 51 26 59 1 52 26 60 1 53 27 28 1 54 27 29 1 55 28 61 1 56 28 62 1 57 28 63 1 58 29 64 1 59 29 65 1 60 29 66 1 61 30 38 ar 62 30 31 ar 63 31 32 ar 64 31 67 1 65 32 36 ar 66 32 33 1 67 33 34 1 68 34 35 1 69 34 68 1 70 34 69 1 71 35 36 1 72 36 37 ar 73 37 38 ar 74 37 70 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT