@MOLECULE HT2LIG000101 106 113 1 SMALL USER_CHARGES @ATOM 1 C1 10.8393 2.6078 -0.1418 C.3 1 UNK 0.0000 2 C2 10.9956 1.0943 -0.1283 C.ar 1 UNK 0.0000 3 C3 9.8680 0.2460 -0.2363 C.ar 1 UNK 0.0000 4 C4 8.5073 0.7808 -0.3708 C.2 1 UNK 0.0000 5 C5 7.4186 -0.0024 -0.3874 C.2 1 UNK 0.0000 6 N6 7.4776 -1.4036 -0.2760 N.am 1 UNK 0.0000 7 C7 8.7981 -2.0619 -0.3110 C.3 1 UNK 0.0000 8 C8 10.0322 -1.1577 -0.2091 C.ar 1 UNK 0.0000 9 C9 11.3329 -1.7182 -0.1016 C.ar 1 UNK 0.0000 10 C10 11.5560 -3.2243 -0.1081 C.3 1 UNK 0.0000 11 C11 12.4752 -0.8830 0.0119 C.ar 1 UNK 0.0000 12 C12 13.9008 -1.1010 0.1522 C.ar 1 UNK 0.0000 13 C13 14.7501 -2.2311 0.2417 C.ar 1 UNK 0.0000 14 C14 16.1457 -2.0898 0.3747 C.ar 1 UNK 0.0000 15 C15 16.7243 -0.8085 0.4228 C.ar 1 UNK 0.0000 16 C16 15.9045 0.3310 0.3398 C.ar 1 UNK 0.0000 17 C17 14.5101 0.1851 0.2068 C.ar 1 UNK 0.0000 18 N18 13.5215 1.1522 0.1112 N.pl3 1 UNK 0.0000 19 C19 12.2819 0.5292 -0.0052 C.ar 1 UNK 0.0000 20 C20 6.3741 -2.1942 -0.2742 C.2 1 UNK 0.0000 21 O21 6.4006 -3.3880 -0.5634 O.2 1 UNK 0.0000 22 N22 5.2523 -1.6127 0.1767 N.am 1 UNK 0.0000 23 C23 3.9565 -2.2721 0.2647 C.3 1 UNK 0.0000 24 C24 2.8653 -1.2460 0.6022 C.3 1 UNK 0.0000 25 C25 1.4512 -1.8456 0.6326 C.3 1 UNK 0.0000 26 C26 0.3936 -0.7774 0.9508 C.3 1 UNK 0.0000 27 C27 -1.0553 -1.2766 0.8329 C.3 1 UNK 0.0000 28 C28 -2.0548 -0.1334 1.0909 C.3 1 UNK 0.0000 29 N29 -3.4435 -0.4927 0.8162 N.am 1 UNK 0.0000 30 C30 -3.9664 -0.5508 -0.4174 C.2 1 UNK 0.0000 31 O31 -3.2654 -0.5291 -1.4285 O.2 1 UNK 0.0000 32 C32 -5.4995 -0.5716 -0.5476 C.3 1 UNK 0.0000 33 C33 -6.0806 0.2818 -1.7284 C.3 1 UNK 0.0000 34 O34 -5.6966 -0.3733 -2.9241 O.3 1 UNK 0.0000 35 C35 -5.5473 1.7459 -1.7340 C.3 1 UNK 0.0000 36 C36 -6.6255 2.6295 -1.0830 C.3 1 UNK 0.0000 37 C37 -7.7614 1.6698 -0.7200 C.3 1 UNK 0.0000 38 C38 -9.1864 2.2661 -0.5940 C.3 1 UNK 0.0000 39 C39 -9.2872 3.0984 0.6963 C.3 1 UNK 0.0000 40 C40 -10.6657 3.7314 0.8581 C.3 1 UNK 0.0000 41 C41 -11.7764 2.7051 0.7674 C.ar 1 UNK 0.0000 42 C42 -13.0145 2.9907 1.3818 C.ar 1 UNK 0.0000 43 C43 -14.0860 2.0837 1.2811 C.ar 1 UNK 0.0000 44 O44 -15.2875 2.3617 1.8630 O.3 1 UNK 0.0000 45 C45 -13.9212 0.8876 0.5633 C.ar 1 UNK 0.0000 46 C46 -12.6883 0.5981 -0.0504 C.ar 1 UNK 0.0000 47 C47 -11.5986 1.4933 0.0514 C.ar 1 UNK 0.0000 48 C48 -10.2917 1.1620 -0.6810 C.3 1 UNK 0.0000 49 C49 -9.7155 -0.2289 -0.3074 C.3 1 UNK 0.0000 50 C50 -8.5282 -0.6741 -1.2077 C.3 1 UNK 0.0000 51 C51 -7.6376 0.5014 -1.7131 C.3 1 UNK 0.0000 52 C52 -8.1126 0.9162 -3.1439 C.3 1 UNK 0.0000 53 H53 13.6783 2.1480 0.1238 H 1 UNK 0.0000 54 H54 -7.5117 1.2723 0.2641 H 1 UNK 0.0000 55 H55 -9.3562 2.9495 -1.4277 H 1 UNK 0.0000 56 H56 -10.6160 1.0903 -1.7172 H 1 UNK 0.0000 57 H57 11.7869 3.1248 -0.0020 H 1 UNK 0.0000 58 H58 10.4227 2.9342 -1.0949 H 1 UNK 0.0000 59 H59 10.1729 2.9261 0.6601 H 1 UNK 0.0000 60 H60 8.3813 1.8463 -0.4833 H 1 UNK 0.0000 61 H61 6.4354 0.4247 -0.5194 H 1 UNK 0.0000 62 H62 8.8360 -2.7781 0.5118 H 1 UNK 0.0000 63 H63 8.8745 -2.6321 -1.2387 H 1 UNK 0.0000 64 H64 11.9308 -3.5484 0.8627 H 1 UNK 0.0000 65 H65 12.2964 -3.4808 -0.8654 H 1 UNK 0.0000 66 H66 10.6681 -3.8097 -0.3343 H 1 UNK 0.0000 67 H67 14.3270 -3.2221 0.2105 H 1 UNK 0.0000 68 H68 16.7718 -2.9676 0.4405 H 1 UNK 0.0000 69 H69 17.7943 -0.6994 0.5251 H 1 UNK 0.0000 70 H70 16.3472 1.3152 0.3789 H 1 UNK 0.0000 71 H71 5.3203 -0.6636 0.5001 H 1 UNK 0.0000 72 H72 3.7352 -2.7636 -0.6851 H 1 UNK 0.0000 73 H73 4.0024 -3.0542 1.0244 H 1 UNK 0.0000 74 H74 2.8899 -0.4433 -0.1367 H 1 UNK 0.0000 75 H75 3.0831 -0.7865 1.5675 H 1 UNK 0.0000 76 H76 1.2325 -2.2999 -0.3352 H 1 UNK 0.0000 77 H77 1.4012 -2.6482 1.3699 H 1 UNK 0.0000 78 H78 0.5256 0.0610 0.2651 H 1 UNK 0.0000 79 H79 0.5649 -0.3821 1.9527 H 1 UNK 0.0000 80 H80 -1.2075 -1.6850 -0.1676 H 1 UNK 0.0000 81 H81 -1.2313 -2.0953 1.5318 H 1 UNK 0.0000 82 H82 -1.9796 0.1960 2.1279 H 1 UNK 0.0000 83 H83 -1.7929 0.7320 0.4778 H 1 UNK 0.0000 84 H84 -4.0718 -0.5497 1.6027 H 1 UNK 0.0000 85 H85 -5.9254 -0.2444 0.3991 H 1 UNK 0.0000 86 H86 -5.7851 -1.6169 -0.6645 H 1 UNK 0.0000 87 H87 -4.7516 -0.4886 -2.8923 H 1 UNK 0.0000 88 H88 -5.3915 2.0869 -2.7587 H 1 UNK 0.0000 89 H89 -4.5866 1.8795 -1.2390 H 1 UNK 0.0000 90 H90 -6.9642 3.3861 -1.7918 H 1 UNK 0.0000 91 H91 -6.2482 3.1507 -0.2025 H 1 UNK 0.0000 92 H92 -9.0918 2.4580 1.5582 H 1 UNK 0.0000 93 H93 -8.5258 3.8791 0.7085 H 1 UNK 0.0000 94 H94 -10.7197 4.2496 1.8166 H 1 UNK 0.0000 95 H95 -10.8266 4.4815 0.0828 H 1 UNK 0.0000 96 H96 -13.1387 3.9188 1.9195 H 1 UNK 0.0000 97 H97 -15.3099 3.2011 2.2944 H 1 UNK 0.0000 98 H98 -14.7458 0.1962 0.4732 H 1 UNK 0.0000 99 H99 -12.5960 -0.3151 -0.6191 H 1 UNK 0.0000 100 H100 -10.4826 -1.0007 -0.3581 H 1 UNK 0.0000 101 H101 -9.3976 -0.2024 0.7359 H 1 UNK 0.0000 102 H102 -7.9581 -1.4107 -0.6482 H 1 UNK 0.0000 103 H103 -8.9125 -1.2263 -2.0664 H 1 UNK 0.0000 104 H104 -8.0263 0.0819 -3.8410 H 1 UNK 0.0000 105 H105 -9.1455 1.2413 -3.1953 H 1 UNK 0.0000 106 H106 -7.5204 1.7275 -3.5642 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 57 1 3 1 58 1 4 1 59 1 5 2 19 ar 6 2 3 ar 7 3 8 ar 8 3 4 1 9 4 5 2 10 4 60 1 11 5 6 1 12 5 61 1 13 6 7 1 14 6 20 am BACKBONE|DICT|INTERRES 15 7 8 1 16 7 62 1 17 7 63 1 18 8 9 ar 19 9 10 1 20 9 11 ar 21 10 64 1 22 10 65 1 23 10 66 1 24 11 19 ar 25 11 12 ar 26 12 17 ar 27 12 13 ar 28 13 14 ar 29 13 67 1 30 14 15 ar 31 14 68 1 32 15 16 ar 33 15 69 1 34 16 17 ar 35 16 70 1 36 17 18 ar 37 18 53 1 38 18 19 ar 39 20 21 2 40 20 22 am BACKBONE|DICT|INTERRES 41 22 23 1 42 22 71 1 43 23 24 1 44 23 72 1 45 23 73 1 46 24 25 1 47 24 74 1 48 24 75 1 49 25 26 1 50 25 76 1 51 25 77 1 52 26 27 1 53 26 78 1 54 26 79 1 55 27 28 1 56 27 80 1 57 27 81 1 58 28 29 1 59 28 82 1 60 28 83 1 61 29 30 am BACKBONE|DICT|INTERRES 62 29 84 1 63 30 31 2 64 30 32 1 65 32 33 1 66 32 85 1 67 32 86 1 68 33 51 1 69 33 34 1 70 33 35 1 71 34 87 1 72 35 36 1 73 35 88 1 74 35 89 1 75 36 37 1 76 36 90 1 77 36 91 1 78 37 54 1 79 37 51 1 80 37 38 1 81 38 55 1 82 38 48 1 83 38 39 1 84 39 40 1 85 39 92 1 86 39 93 1 87 40 41 1 88 40 94 1 89 40 95 1 90 41 47 ar 91 41 42 ar 92 42 43 ar 93 42 96 1 94 43 44 1 95 43 45 ar 96 44 97 1 97 45 46 ar 98 45 98 1 99 46 47 ar 100 46 99 1 101 47 48 1 102 48 56 1 103 48 49 1 104 49 50 1 105 49 100 1 106 49 101 1 107 50 51 1 108 50 102 1 109 50 103 1 110 51 52 1 111 52 104 1 112 52 105 1 113 52 106 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT