@MOLECULE HT2LIG000050 59 64 1 SMALL USER_CHARGES @ATOM 1 C1 4.7945 1.4671 -1.6019 C.3 1 UNK 0.0000 2 O2 4.9126 2.7354 -0.9738 O.3 1 UNK 0.0000 3 C3 3.8736 3.1757 -0.1802 C.2 1 UNK 0.0000 4 C4 2.7670 2.4474 0.1163 C.2 1 UNK 0.0000 5 C5 1.6710 2.9454 0.9432 C.2 1 UNK 0.0000 6 C6 1.7556 4.1737 1.5039 C.2 1 UNK 0.0000 7 C7 2.9157 5.0609 1.3074 C.2 1 UNK 0.0000 8 O8 3.0125 6.1533 1.8692 O.2 1 UNK 0.0000 9 C9 4.0350 4.5489 0.3629 C.2 1 UNK 0.0000 10 O10 5.0044 5.2661 0.1040 O.2 1 UNK 0.0000 11 C11 0.4157 2.0975 1.1743 C.3 1 UNK 0.0000 12 C12 -0.5747 2.0521 -0.0116 C.3 1 UNK 0.0000 13 C13 -0.2669 0.9632 -1.0146 C.3 1 UNK 0.0000 14 C14 -1.1317 1.3739 -2.2110 C.3 1 UNK 0.0000 15 O15 -1.0639 2.7957 -2.1490 O.3 1 UNK 0.0000 16 C16 -0.7631 3.2512 -0.9250 C.2 1 UNK 0.0000 17 O17 -0.6496 4.4225 -0.5749 O.2 1 UNK 0.0000 18 C18 -0.4431 -0.4187 -0.3697 C.3 1 UNK 0.0000 19 N19 -1.8446 -0.7306 -0.1207 N.pl3 1 UNK 0.0000 20 C20 -2.4961 -1.7437 -0.8384 C.ar 1 UNK 0.0000 21 C21 -2.1411 -2.1048 -2.1587 C.ar 1 UNK 0.0000 22 C22 -2.8238 -3.1445 -2.8212 C.ar 1 UNK 0.0000 23 C23 -3.8748 -3.8301 -2.1768 C.ar 1 UNK 0.0000 24 C24 -4.6038 -4.9616 -2.8808 C.3 1 UNK 0.0000 25 C25 -5.9672 -4.5958 -3.2968 C.1 1 UNK 0.0000 26 N26 -7.0394 -4.3105 -3.6238 N.1 1 UNK 0.0000 27 C27 -4.2409 -3.4610 -0.8666 C.ar 1 UNK 0.0000 28 C28 -3.5569 -2.4231 -0.2056 C.ar 1 UNK 0.0000 29 C29 0.3295 -0.4916 0.9450 C.ar 1 UNK 0.0000 30 C30 0.6112 -1.7782 1.4639 C.ar 1 UNK 0.0000 31 C31 1.2922 -1.8715 2.6854 C.ar 1 UNK 0.0000 32 O32 1.6559 -2.9840 3.3710 O.3 1 UNK 0.0000 33 C33 2.2916 -2.5242 4.5364 C.3 1 UNK 0.0000 34 O34 2.3152 -1.1195 4.5227 O.3 1 UNK 0.0000 35 C35 1.6874 -0.7497 3.3786 C.ar 1 UNK 0.0000 36 C36 1.4249 0.5423 2.8995 C.ar 1 UNK 0.0000 37 C37 0.7325 0.6806 1.6701 C.ar 1 UNK 0.0000 38 H38 -0.1314 2.5666 1.9942 H 1 UNK 0.0000 39 H39 -1.5616 1.8476 0.4048 H 1 UNK 0.0000 40 H40 0.7731 1.0532 -1.3268 H 1 UNK 0.0000 41 H41 -0.0008 -1.1666 -1.0283 H 1 UNK 0.0000 42 H42 5.6726 1.3007 -2.2270 H 1 UNK 0.0000 43 H43 4.7539 0.6587 -0.8702 H 1 UNK 0.0000 44 H44 3.9172 1.4189 -2.2493 H 1 UNK 0.0000 45 H45 2.6736 1.4393 -0.2534 H 1 UNK 0.0000 46 H46 0.9507 4.5640 2.1085 H 1 UNK 0.0000 47 H47 -2.1677 1.0546 -2.0939 H 1 UNK 0.0000 48 H48 -0.7475 0.9884 -3.1551 H 1 UNK 0.0000 49 H49 -2.1182 -0.6405 0.8489 H 1 UNK 0.0000 50 H50 -1.3507 -1.5931 -2.6855 H 1 UNK 0.0000 51 H51 -2.5359 -3.4095 -3.8284 H 1 UNK 0.0000 52 H52 -4.6748 -5.8230 -2.2171 H 1 UNK 0.0000 53 H53 -4.0550 -5.2778 -3.7673 H 1 UNK 0.0000 54 H54 -5.0495 -3.9696 -0.3608 H 1 UNK 0.0000 55 H55 -3.8554 -2.1576 0.7982 H 1 UNK 0.0000 56 H56 0.2986 -2.6705 0.9426 H 1 UNK 0.0000 57 H57 1.7425 -2.8709 5.4126 H 1 UNK 0.0000 58 H58 3.3110 -2.9092 4.5753 H 1 UNK 0.0000 59 H59 1.7376 1.4042 3.4707 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 9 1 7 3 4 2 8 4 5 1 9 4 45 1 10 5 6 2 11 5 11 1 12 6 7 1 13 6 46 1 14 7 8 2 15 7 9 1 16 9 10 2 17 11 38 1 18 11 37 1 19 11 12 1 20 12 39 1 21 12 16 1 22 12 13 1 23 13 40 1 24 13 14 1 25 13 18 1 26 14 15 1 27 14 47 1 28 14 48 1 29 15 16 1 30 16 17 2 31 18 41 1 32 18 19 1 33 18 29 1 34 19 20 1 35 19 49 1 36 20 28 ar 37 20 21 ar 38 21 22 ar 39 21 50 1 40 22 23 ar 41 22 51 1 42 23 24 1 43 23 27 ar 44 24 25 1 45 24 52 1 46 24 53 1 47 25 26 3 48 27 28 ar 49 27 54 1 50 28 55 1 51 29 37 ar 52 29 30 ar 53 30 31 ar 54 30 56 1 55 31 35 ar 56 31 32 1 57 32 33 1 58 33 34 1 59 33 57 1 60 33 58 1 61 34 35 1 62 35 36 ar 63 36 37 ar 64 36 59 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT