@MOLECULE HT2LIG000691 80 83 1 SMALL USER_CHARGES @ATOM 1 C1 -10.0017 1.7767 -0.7415 C.3 1 UNK 0.0000 2 O2 -8.6363 1.5947 -1.0820 O.3 1 UNK 0.0000 3 C3 -7.8102 1.2260 0.0226 C.3 1 UNK 0.0000 4 C4 -7.0523 -0.0628 -0.3460 C.3 1 UNK 0.0000 5 O5 -7.8209 -1.1965 -0.7719 O.3 1 UNK 0.0000 6 C6 -8.8628 -1.6843 -0.0884 C.2 1 UNK 0.0000 7 O7 -9.3627 -1.2334 0.9329 O.2 1 UNK 0.0000 8 N8 -9.3156 -2.7931 -0.7437 N.am 1 UNK 0.0000 9 C9 -5.9955 -0.4255 0.7152 C.3 1 UNK 0.0000 10 O10 -6.5307 -0.7595 1.9850 O.3 1 UNK 0.0000 11 C11 -5.0139 0.7613 0.8342 C.3 1 UNK 0.0000 12 O12 -4.2732 0.8685 -0.3435 O.3 1 UNK 0.0000 13 C13 -3.0059 0.3474 -0.3023 C.ar 1 UNK 0.0000 14 C14 -2.7824 -0.9327 -0.8424 C.ar 1 UNK 0.0000 15 C15 -1.4904 -1.4868 -0.8381 C.ar 1 UNK 0.0000 16 C16 -0.4102 -0.7554 -0.3003 C.ar 1 UNK 0.0000 17 C17 0.9652 -1.2562 -0.2985 C.2 1 UNK 0.0000 18 C18 1.9753 -0.5264 0.2146 C.2 1 UNK 0.0000 19 N19 3.2784 -1.0276 0.2001 N.am 1 UNK 0.0000 20 C20 4.2581 -0.5478 -0.5797 C.2 1 UNK 0.0000 21 O21 4.1230 0.4084 -1.3394 O.2 1 UNK 0.0000 22 C22 5.5643 -1.2855 -0.4915 C.ar 1 UNK 0.0000 23 C23 5.5926 -2.6934 -0.3577 C.ar 1 UNK 0.0000 24 C24 6.8191 -3.3840 -0.3531 C.ar 1 UNK 0.0000 25 C25 8.0300 -2.6788 -0.4890 C.ar 1 UNK 0.0000 26 O26 9.2082 -3.3670 -0.5082 O.3 1 UNK 0.0000 27 C27 8.0177 -1.2709 -0.6181 C.ar 1 UNK 0.0000 28 C28 9.3164 -0.4950 -0.7846 C.3 1 UNK 0.0000 29 C29 10.2259 -0.5520 0.4298 C.2 1 UNK 0.0000 30 C30 11.5083 -0.1438 0.4812 C.2 1 UNK 0.0000 31 C31 12.2533 0.4611 -0.6958 C.3 1 UNK 0.0000 32 C32 12.3312 -0.2718 1.7477 C.3 1 UNK 0.0000 33 C33 6.7830 -0.5843 -0.6245 C.ar 1 UNK 0.0000 34 C34 1.7143 0.8055 0.8392 C.2 1 UNK 0.0000 35 O35 2.5937 1.4510 1.4073 O.2 1 UNK 0.0000 36 O36 0.4207 1.2550 0.7854 O.3 1 UNK 0.0000 37 C37 -0.6231 0.5317 0.2414 C.ar 1 UNK 0.0000 38 C38 -1.9243 1.0900 0.2298 C.ar 1 UNK 0.0000 39 C39 -2.1472 2.4939 0.7729 C.3 1 UNK 0.0000 40 O40 1.1665 -2.4538 -0.8751 O.3 1 UNK 0.0000 41 O41 -5.7178 1.9379 1.1329 O.3 1 UNK 0.0000 42 C42 -6.7922 2.3753 0.2879 C.3 1 UNK 0.0000 43 C43 -7.4600 3.4989 1.0968 C.3 1 UNK 0.0000 44 C44 -6.2124 2.9864 -1.0079 C.3 1 UNK 0.0000 45 H45 -8.3888 1.0555 0.9318 H 1 UNK 0.0000 46 H46 -6.4916 0.1738 -1.2491 H 1 UNK 0.0000 47 H47 -5.4292 -1.2914 0.3727 H 1 UNK 0.0000 48 H48 -4.3342 0.6099 1.6760 H 1 UNK 0.0000 49 H49 -10.4492 0.8517 -0.3781 H 1 UNK 0.0000 50 H50 -10.5583 2.0894 -1.6248 H 1 UNK 0.0000 51 H51 -10.1267 2.5444 0.0222 H 1 UNK 0.0000 52 H52 -10.1111 -3.2638 -0.3457 H 1 UNK 0.0000 53 H53 -8.8519 -3.0590 -1.5947 H 1 UNK 0.0000 54 H54 -5.8305 -0.8336 2.6126 H 1 UNK 0.0000 55 H55 -3.6017 -1.4896 -1.2732 H 1 UNK 0.0000 56 H56 -1.3329 -2.4677 -1.2617 H 1 UNK 0.0000 57 H57 3.5063 -1.7517 0.8609 H 1 UNK 0.0000 58 H58 4.6783 -3.2631 -0.2867 H 1 UNK 0.0000 59 H59 6.8199 -4.4602 -0.2612 H 1 UNK 0.0000 60 H60 9.1093 -4.3046 -0.4700 H 1 UNK 0.0000 61 H61 9.0980 0.5501 -1.0059 H 1 UNK 0.0000 62 H62 9.8438 -0.8973 -1.6499 H 1 UNK 0.0000 63 H63 9.7737 -0.9656 1.3194 H 1 UNK 0.0000 64 H64 13.0806 -0.1865 -0.9874 H 1 UNK 0.0000 65 H65 12.6640 1.4327 -0.4200 H 1 UNK 0.0000 66 H66 11.6186 0.6074 -1.5687 H 1 UNK 0.0000 67 H67 11.7524 -0.7127 2.5603 H 1 UNK 0.0000 68 H68 13.1993 -0.9075 1.5689 H 1 UNK 0.0000 69 H69 12.6838 0.7073 2.0743 H 1 UNK 0.0000 70 H70 6.7636 0.4902 -0.7471 H 1 UNK 0.0000 71 H71 -2.1410 2.4829 1.8628 H 1 UNK 0.0000 72 H72 -1.3615 3.1699 0.4333 H 1 UNK 0.0000 73 H73 -3.0969 2.9140 0.4404 H 1 UNK 0.0000 74 H74 2.0994 -2.5822 -0.9457 H 1 UNK 0.0000 75 H75 -8.2807 3.9541 0.5427 H 1 UNK 0.0000 76 H76 -6.7468 4.2880 1.3376 H 1 UNK 0.0000 77 H77 -7.8615 3.1214 2.0381 H 1 UNK 0.0000 78 H78 -5.4249 3.7055 -0.7839 H 1 UNK 0.0000 79 H79 -5.7948 2.2389 -1.6795 H 1 UNK 0.0000 80 H80 -6.9835 3.5121 -1.5719 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 3 1 6 3 45 1 7 3 42 1 8 3 4 1 9 4 46 1 10 4 5 1 11 4 9 1 12 5 6 1 13 6 7 2 14 6 8 am BACKBONE|DICT|INTERRES 15 8 52 1 16 8 53 1 17 9 47 1 18 9 10 1 19 9 11 1 20 10 54 1 21 11 48 1 22 11 12 1 23 11 41 1 24 12 13 1 25 13 38 ar 26 13 14 ar 27 14 15 ar 28 14 55 1 29 15 16 ar 30 15 56 1 31 16 37 ar 32 16 17 1 33 17 18 2 34 17 40 1 35 18 19 1 36 18 34 1 37 19 20 am BACKBONE|DICT|INTERRES 38 19 57 1 39 20 21 2 40 20 22 1 41 22 33 ar 42 22 23 ar 43 23 24 ar 44 23 58 1 45 24 25 ar 46 24 59 1 47 25 26 1 48 25 27 ar 49 26 60 1 50 27 28 1 51 27 33 ar 52 28 29 1 53 28 61 1 54 28 62 1 55 29 30 2 56 29 63 1 57 30 31 1 58 30 32 1 59 31 64 1 60 31 65 1 61 31 66 1 62 32 67 1 63 32 68 1 64 32 69 1 65 33 70 1 66 34 35 2 67 34 36 1 68 36 37 1 69 37 38 ar 70 38 39 1 71 39 71 1 72 39 72 1 73 39 73 1 74 40 74 1 75 41 42 1 76 42 43 1 77 42 44 1 78 43 75 1 79 43 76 1 80 43 77 1 81 44 78 1 82 44 79 1 83 44 80 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT