@MOLECULE HT2LIG000018 59 64 1 SMALL USER_CHARGES @ATOM 1 C1 6.5137 -4.1419 7.2025 C.3 1 UNK 0.0000 2 O2 6.8056 -3.0390 6.3548 O.3 1 UNK 0.0000 3 C3 5.7651 -2.2220 5.9615 C.2 1 UNK 0.0000 4 C4 4.4890 -2.3270 6.4105 C.2 1 UNK 0.0000 5 C5 3.3959 -1.4712 5.9574 C.2 1 UNK 0.0000 6 C6 3.6377 -0.4996 5.0476 C.2 1 UNK 0.0000 7 C7 4.9772 -0.2475 4.4909 C.2 1 UNK 0.0000 8 O8 5.1918 0.6653 3.6915 O.2 1 UNK 0.0000 9 C9 6.1204 -1.1844 4.9616 C.2 1 UNK 0.0000 10 O10 7.2572 -1.0487 4.5047 O.2 1 UNK 0.0000 11 C11 1.9831 -1.7002 6.5077 C.3 1 UNK 0.0000 12 C12 1.5987 -0.8053 7.7022 C.3 1 UNK 0.0000 13 C13 1.1779 0.5808 7.2743 C.3 1 UNK 0.0000 14 C14 1.2760 1.3955 8.5666 C.3 1 UNK 0.0000 15 O15 2.3604 0.7567 9.2375 O.3 1 UNK 0.0000 16 C16 2.6003 -0.4875 8.7971 C.2 1 UNK 0.0000 17 O17 3.4600 -1.2665 9.1985 O.2 1 UNK 0.0000 18 C18 -0.1178 0.5446 6.4444 C.3 1 UNK 0.0000 19 N19 -1.3520 0.5368 7.2412 N.pl3 1 UNK 0.0000 20 C20 -1.7862 -0.6597 7.8322 C.ar 1 UNK 0.0000 21 C21 -2.5013 -1.6200 7.0891 C.ar 1 UNK 0.0000 22 C22 -2.9294 -2.8270 7.6839 C.ar 1 UNK 0.0000 23 C23 -2.6579 -3.0497 9.0525 C.ar 1 UNK 0.0000 24 C24 -1.9737 -2.0831 9.8231 C.ar 1 UNK 0.0000 25 C25 -1.5458 -0.8898 9.2004 C.ar 1 UNK 0.0000 26 N26 -1.7082 -2.3139 11.2554 N.pl3 1 UNK 0.0000 27 O27 -2.1232 -3.3516 11.7587 O.co2 1 UNK 0.0000 28 O28 -1.0843 -1.4568 11.8721 O.co2 1 UNK 0.0000 29 N29 -3.6472 -3.8390 6.8858 N.pl3 1 UNK 0.0000 30 O30 -3.9773 -4.8818 7.4399 O.co2 1 UNK 0.0000 31 O31 -3.8802 -3.5894 5.7076 O.co2 1 UNK 0.0000 32 C32 -0.0525 -0.5506 5.3718 C.ar 1 UNK 0.0000 33 C33 -0.9835 -0.4895 4.3055 C.ar 1 UNK 0.0000 34 C34 -0.9701 -1.5108 3.3457 C.ar 1 UNK 0.0000 35 O35 -1.7748 -1.6708 2.2658 O.3 1 UNK 0.0000 36 C36 -1.3556 -2.8616 1.6485 C.3 1 UNK 0.0000 37 O37 -0.2754 -3.3965 2.3698 O.3 1 UNK 0.0000 38 C38 -0.0690 -2.5495 3.4089 C.ar 1 UNK 0.0000 39 C39 0.8876 -2.6318 4.4297 C.ar 1 UNK 0.0000 40 C40 0.9052 -1.6196 5.4209 C.ar 1 UNK 0.0000 41 H41 1.9565 -2.7275 6.8771 H 1 UNK 0.0000 42 H42 0.7662 -1.2874 8.2063 H 1 UNK 0.0000 43 H43 1.9527 0.9755 6.6173 H 1 UNK 0.0000 44 H44 -0.1518 1.4893 5.8988 H 1 UNK 0.0000 45 H45 7.4255 -4.7179 7.3650 H 1 UNK 0.0000 46 H46 6.1542 -3.8141 8.1792 H 1 UNK 0.0000 47 H47 5.7811 -4.8126 6.7503 H 1 UNK 0.0000 48 H48 4.2389 -3.0751 7.1467 H 1 UNK 0.0000 49 H49 2.8428 0.1313 4.6822 H 1 UNK 0.0000 50 H50 1.4850 2.4477 8.3756 H 1 UNK 0.0000 51 H51 0.3747 1.3276 9.1722 H 1 UNK 0.0000 52 H52 -2.0937 1.0028 6.7334 H 1 UNK 0.0000 53 H53 -2.7168 -1.4488 6.0454 H 1 UNK 0.0000 54 H54 -2.9829 -3.9701 9.5183 H 1 UNK 0.0000 55 H55 -1.0298 -0.1460 9.7887 H 1 UNK 0.0000 56 H56 -1.7073 0.3087 4.2360 H 1 UNK 0.0000 57 H57 -1.0456 -2.6554 0.6233 H 1 UNK 0.0000 58 H58 -2.1784 -3.5779 1.6391 H 1 UNK 0.0000 59 H59 1.5933 -3.4497 4.4454 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 45 1 3 1 46 1 4 1 47 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 5 1 9 4 48 1 10 5 6 2 11 5 11 1 12 6 7 1 13 6 49 1 14 7 8 2 15 7 9 1 16 9 10 2 17 11 41 1 18 11 40 1 19 11 12 1 20 12 42 1 21 12 16 1 22 12 13 1 23 13 43 1 24 13 14 1 25 13 18 1 26 14 15 1 27 14 50 1 28 14 51 1 29 15 16 1 30 16 17 2 31 18 44 1 32 18 19 1 33 18 32 1 34 19 20 1 35 19 52 1 36 20 25 ar 37 20 21 ar 38 21 22 ar 39 21 53 1 40 22 23 ar 41 22 29 1 42 23 24 ar 43 23 54 1 44 24 25 ar 45 24 26 1 46 25 55 1 47 26 27 2 48 26 28 1 49 29 30 2 50 29 31 1 51 32 40 ar 52 32 33 ar 53 33 34 ar 54 33 56 1 55 34 38 ar 56 34 35 1 57 35 36 1 58 36 37 1 59 36 57 1 60 36 58 1 61 37 38 1 62 38 39 ar 63 39 40 ar 64 39 59 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT