@MOLECULE HT2LIG000038 65 71 1 SMALL USER_CHARGES @ATOM 1 C1 1.3501 7.1560 0.4019 C.3 1 UNK 0.0000 2 O2 2.0092 6.5150 -0.6815 O.3 1 UNK 0.0000 3 C3 2.0026 5.1346 -0.7107 C.ar 1 UNK 0.0000 4 C4 1.5105 4.3161 0.3326 C.ar 1 UNK 0.0000 5 C5 1.5043 2.9103 0.2100 C.ar 1 UNK 0.0000 6 C6 2.0319 2.3215 -0.9633 C.ar 1 UNK 0.0000 7 C7 2.5683 3.1199 -2.0021 C.ar 1 UNK 0.0000 8 O8 3.1272 2.6035 -3.1529 O.3 1 UNK 0.0000 9 C9 3.4197 1.2152 -3.1916 C.3 1 UNK 0.0000 10 C10 2.5311 4.5240 -1.8636 C.ar 1 UNK 0.0000 11 O11 3.0154 5.3370 -2.8444 O.3 1 UNK 0.0000 12 C12 0.9519 2.0554 1.3596 C.3 1 UNK 0.0000 13 C13 -0.5756 1.8534 1.3412 C.3 1 UNK 0.0000 14 C14 -1.0004 0.8698 0.2751 C.3 1 UNK 0.0000 15 C15 -2.4976 1.1678 0.1341 C.3 1 UNK 0.0000 16 O16 -2.5641 2.5662 0.3917 O.3 1 UNK 0.0000 17 C17 -1.5218 3.0163 1.1003 C.2 1 UNK 0.0000 18 O18 -1.3598 4.1548 1.5332 O.2 1 UNK 0.0000 19 C19 -0.5135 -0.5440 0.6450 C.3 1 UNK 0.0000 20 N20 -1.2843 -1.1204 1.7386 N.pl3 1 UNK 0.0000 21 C21 -2.3384 -2.0358 1.5247 C.ar 1 UNK 0.0000 22 C22 -2.9786 -2.1958 0.2728 C.ar 1 UNK 0.0000 23 N23 -3.9759 -3.0655 0.0422 N.ar 1 UNK 0.0000 24 C24 -4.3919 -3.8405 1.0591 C.ar 1 UNK 0.0000 25 C25 -3.8390 -3.7829 2.3489 C.ar 1 UNK 0.0000 26 C26 -4.3094 -4.6212 3.3823 C.ar 1 UNK 0.0000 27 C27 -3.7344 -4.5392 4.6651 C.ar 1 UNK 0.0000 28 C28 -2.6967 -3.6207 4.9143 C.ar 1 UNK 0.0000 29 C29 -2.2292 -2.7842 3.8808 C.ar 1 UNK 0.0000 30 C30 -2.7959 -2.8601 2.5854 C.ar 1 UNK 0.0000 31 C31 0.9566 -0.5230 1.0643 C.ar 1 UNK 0.0000 32 C32 1.6370 -1.7634 1.1185 C.ar 1 UNK 0.0000 33 C33 2.9776 -1.7727 1.5266 C.ar 1 UNK 0.0000 34 O34 3.8201 -2.8291 1.6473 O.3 1 UNK 0.0000 35 C35 5.0439 -2.2945 2.0823 C.3 1 UNK 0.0000 36 O36 4.9112 -0.9041 2.2312 O.3 1 UNK 0.0000 37 C37 3.6333 -0.6142 1.8801 C.ar 1 UNK 0.0000 38 C38 2.9933 0.6333 1.8477 C.ar 1 UNK 0.0000 39 C39 1.6388 0.6852 1.4337 C.ar 1 UNK 0.0000 40 H40 1.1937 2.5771 2.2873 H 1 UNK 0.0000 41 H41 -0.8643 1.4467 2.3105 H 1 UNK 0.0000 42 H42 -0.5237 1.1510 -0.6652 H 1 UNK 0.0000 43 H43 -0.5754 -1.1826 -0.2375 H 1 UNK 0.0000 44 H44 0.3037 6.8531 0.4711 H 1 UNK 0.0000 45 H45 1.3703 8.2347 0.2478 H 1 UNK 0.0000 46 H46 1.8486 6.9496 1.3499 H 1 UNK 0.0000 47 H47 1.1157 4.7526 1.2369 H 1 UNK 0.0000 48 H48 2.0308 1.2470 -1.0540 H 1 UNK 0.0000 49 H49 3.9788 0.9917 -4.1002 H 1 UNK 0.0000 50 H50 4.0366 0.9131 -2.3434 H 1 UNK 0.0000 51 H51 2.5084 0.6164 -3.2082 H 1 UNK 0.0000 52 H52 2.8975 6.2331 -2.5640 H 1 UNK 0.0000 53 H53 -3.0906 0.6429 0.8830 H 1 UNK 0.0000 54 H54 -2.8802 0.9201 -0.8557 H 1 UNK 0.0000 55 H55 -0.7700 -1.2176 2.6046 H 1 UNK 0.0000 56 H56 -2.6963 -1.6034 -0.5844 H 1 UNK 0.0000 57 H57 -5.1921 -4.5305 0.8322 H 1 UNK 0.0000 58 H58 -5.1068 -5.3265 3.1950 H 1 UNK 0.0000 59 H59 -4.0905 -5.1801 5.4616 H 1 UNK 0.0000 60 H60 -2.2591 -3.5584 5.9010 H 1 UNK 0.0000 61 H61 -1.4397 -2.0852 4.0985 H 1 UNK 0.0000 62 H62 1.1372 -2.6846 0.8568 H 1 UNK 0.0000 63 H63 5.3195 -2.7413 3.0383 H 1 UNK 0.0000 64 H64 5.8189 -2.5105 1.3458 H 1 UNK 0.0000 65 H65 3.5315 1.5303 2.1177 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 47 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 48 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 49 1 18 9 50 1 19 9 51 1 20 10 11 1 21 11 52 1 22 12 40 1 23 12 39 1 24 12 13 1 25 13 41 1 26 13 17 1 27 13 14 1 28 14 42 1 29 14 15 1 30 14 19 1 31 15 16 1 32 15 53 1 33 15 54 1 34 16 17 1 35 17 18 2 36 19 43 1 37 19 20 1 38 19 31 1 39 20 21 1 40 20 55 1 41 21 30 ar 42 21 22 ar 43 22 23 ar 44 22 56 1 45 23 24 ar 46 24 25 ar 47 24 57 1 48 25 30 ar 49 25 26 ar 50 26 27 ar 51 26 58 1 52 27 28 ar 53 27 59 1 54 28 29 ar 55 28 60 1 56 29 30 ar 57 29 61 1 58 31 39 ar 59 31 32 ar 60 32 33 ar 61 32 62 1 62 33 37 ar 63 33 34 1 64 34 35 1 65 35 36 1 66 35 63 1 67 35 64 1 68 36 37 1 69 37 38 ar 70 38 39 ar 71 38 65 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT