@MOLECULE HT2LIG000039 55 60 1 SMALL USER_CHARGES @ATOM 1 C1 1.8308 6.2333 -0.8595 C.3 1 UNK 0.0000 2 O2 0.7588 6.2416 0.0758 O.3 1 UNK 0.0000 3 C3 0.2443 5.0260 0.4756 C.2 1 UNK 0.0000 4 C4 0.4413 3.8594 -0.1866 C.2 1 UNK 0.0000 5 C5 -0.0499 2.5655 0.2782 C.2 1 UNK 0.0000 6 C6 -0.7328 2.4900 1.4447 C.2 1 UNK 0.0000 7 C7 -1.0238 3.6724 2.2743 C.2 1 UNK 0.0000 8 O8 -1.6336 3.5896 3.3417 O.2 1 UNK 0.0000 9 C9 -0.5178 5.0413 1.7479 C.2 1 UNK 0.0000 10 O10 -0.7521 6.0726 2.3815 O.2 1 UNK 0.0000 11 C11 0.2262 1.3101 -0.5620 C.3 1 UNK 0.0000 12 C12 1.5715 0.6153 -0.2470 C.3 1 UNK 0.0000 13 C13 1.4573 -0.3126 0.9430 C.3 1 UNK 0.0000 14 C14 2.9125 -0.5212 1.3722 C.3 1 UNK 0.0000 15 O15 3.5116 0.7225 1.0267 O.3 1 UNK 0.0000 16 C16 2.8192 1.4095 0.1068 C.2 1 UNK 0.0000 17 O17 3.1348 2.4814 -0.4019 O.2 1 UNK 0.0000 18 C18 0.5862 -1.5180 0.5662 C.3 1 UNK 0.0000 19 N19 1.2583 -2.3599 -0.4245 N.pl3 1 UNK 0.0000 20 C20 1.0242 -3.7335 -0.3266 C.ar 1 UNK 0.0000 21 C21 1.9461 -4.5511 0.3587 C.ar 1 UNK 0.0000 22 C22 1.7250 -5.9389 0.4563 C.ar 1 UNK 0.0000 23 C23 0.5843 -6.5150 -0.1354 C.ar 1 UNK 0.0000 24 C24 -0.3322 -5.7021 -0.8298 C.ar 1 UNK 0.0000 25 C25 -0.1088 -4.3153 -0.9299 C.ar 1 UNK 0.0000 26 C26 -0.7726 -1.0094 0.0721 C.ar 1 UNK 0.0000 27 C27 -1.8986 -1.8568 0.2104 C.ar 1 UNK 0.0000 28 C28 -3.1377 -1.4103 -0.2688 C.ar 1 UNK 0.0000 29 O29 -4.3358 -2.0466 -0.2473 O.3 1 UNK 0.0000 30 C30 -5.2501 -1.1615 -0.8424 C.3 1 UNK 0.0000 31 O31 -4.5736 0.0082 -1.2264 O.3 1 UNK 0.0000 32 C32 -3.2804 -0.1745 -0.8581 C.ar 1 UNK 0.0000 33 C33 -2.1969 0.7045 -0.9950 C.ar 1 UNK 0.0000 34 C34 -0.9290 0.2965 -0.5080 C.ar 1 UNK 0.0000 35 H35 0.2828 1.6399 -1.6012 H 1 UNK 0.0000 36 H36 1.8426 0.0274 -1.1238 H 1 UNK 0.0000 37 H37 0.9614 0.2184 1.7575 H 1 UNK 0.0000 38 H38 0.4168 -2.1077 1.4700 H 1 UNK 0.0000 39 H39 2.2463 7.2387 -0.9363 H 1 UNK 0.0000 40 H40 2.6377 5.5700 -0.5419 H 1 UNK 0.0000 41 H41 1.4933 5.9418 -1.8549 H 1 UNK 0.0000 42 H42 1.0061 3.8573 -1.1063 H 1 UNK 0.0000 43 H43 -1.1078 1.5460 1.8107 H 1 UNK 0.0000 44 H44 3.3957 -1.3217 0.8126 H 1 UNK 0.0000 45 H45 3.0037 -0.7338 2.4372 H 1 UNK 0.0000 46 H46 2.2306 -2.1348 -0.5664 H 1 UNK 0.0000 47 H47 2.8244 -4.1247 0.8193 H 1 UNK 0.0000 48 H48 2.4314 -6.5625 0.9846 H 1 UNK 0.0000 49 H49 0.4134 -7.5796 -0.0597 H 1 UNK 0.0000 50 H50 -1.2052 -6.1408 -1.2910 H 1 UNK 0.0000 51 H51 -0.8084 -3.7013 -1.4784 H 1 UNK 0.0000 52 H52 -1.8115 -2.8318 0.6655 H 1 UNK 0.0000 53 H53 -5.6973 -1.6312 -1.7191 H 1 UNK 0.0000 54 H54 -6.0350 -0.9116 -0.1274 H 1 UNK 0.0000 55 H55 -2.3439 1.6781 -1.4387 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 5 1 9 4 42 1 10 5 6 2 11 5 11 1 12 6 7 1 13 6 43 1 14 7 8 2 15 7 9 1 16 9 10 2 17 11 35 1 18 11 34 1 19 11 12 1 20 12 36 1 21 12 16 1 22 12 13 1 23 13 37 1 24 13 14 1 25 13 18 1 26 14 15 1 27 14 44 1 28 14 45 1 29 15 16 1 30 16 17 2 31 18 38 1 32 18 19 1 33 18 26 1 34 19 20 1 35 19 46 1 36 20 25 ar 37 20 21 ar 38 21 22 ar 39 21 47 1 40 22 23 ar 41 22 48 1 42 23 24 ar 43 23 49 1 44 24 25 ar 45 24 50 1 46 25 51 1 47 26 34 ar 48 26 27 ar 49 27 28 ar 50 27 52 1 51 28 32 ar 52 28 29 1 53 29 30 1 54 30 31 1 55 30 53 1 56 30 54 1 57 31 32 1 58 32 33 ar 59 33 34 ar 60 33 55 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT