@MOLECULE HT2LIG000353 112 118 1 SMALL USER_CHARGES @ATOM 1 C1 1.3801 6.3945 -1.6241 C.3 1 UNK 0.0000 2 C2 1.8854 5.1741 -2.3701 C.2 1 UNK 0.0000 3 C3 1.3708 4.8998 -3.5913 C.2 1 UNK 0.0000 4 C4 2.9725 4.3901 -1.6073 C.3 1 UNK 0.0000 5 C5 4.3716 4.5919 -2.2224 C.3 1 UNK 0.0000 6 C6 5.0450 3.2029 -2.2462 C.3 1 UNK 0.0000 7 C7 4.2925 2.3431 -1.2032 C.3 1 UNK 0.0000 8 C8 4.2835 0.8074 -1.4410 C.3 1 UNK 0.0000 9 C9 3.1874 0.0838 -0.6046 C.3 1 UNK 0.0000 10 C10 1.7257 0.6126 -0.8174 C.3 1 UNK 0.0000 11 C11 1.3549 0.2331 -2.2895 C.3 1 UNK 0.0000 12 C12 1.7639 2.1823 -0.6132 C.3 1 UNK 0.0000 13 C13 0.3668 2.8358 -0.7060 C.3 1 UNK 0.0000 14 C14 -0.6705 2.1735 0.2206 C.3 1 UNK 0.0000 15 C15 -0.7416 0.6593 -0.0796 C.3 1 UNK 0.0000 16 C16 -2.0375 -0.1193 0.3507 C.3 1 UNK 0.0000 17 C17 -2.0716 -0.3091 1.8839 C.3 1 UNK 0.0000 18 C18 -3.3221 0.6708 -0.0834 C.3 1 UNK 0.0000 19 C19 -4.4738 -0.1681 -0.6917 C.3 1 UNK 0.0000 20 C20 -4.6141 -1.5733 -0.0762 C.3 1 UNK 0.0000 21 O21 -5.0616 -1.4011 1.2688 O.3 1 UNK 0.0000 22 C22 -6.3737 -1.3178 1.5605 C.2 1 UNK 0.0000 23 O23 -7.2442 -1.7150 0.7888 O.2 1 UNK 0.0000 24 N24 -6.7277 -0.7318 2.7693 N.am 1 UNK 0.0000 25 S25 -8.2515 -0.0588 3.1985 S.o2 1 UNK 0.0000 26 O26 -7.9615 0.9152 4.2622 O.2 1 UNK 0.0000 27 O27 -8.9565 0.3753 1.9838 O.2 1 UNK 0.0000 28 C28 -9.1641 -1.4106 3.9515 C.ar 1 UNK 0.0000 29 C29 -9.9579 -1.1284 5.0818 C.ar 1 UNK 0.0000 30 C30 -10.6741 -2.1625 5.7163 C.ar 1 UNK 0.0000 31 C31 -10.5902 -3.4795 5.2222 C.ar 1 UNK 0.0000 32 C32 -9.7950 -3.7624 4.0929 C.ar 1 UNK 0.0000 33 C33 -9.0806 -2.7279 3.4545 C.ar 1 UNK 0.0000 34 C34 -3.2926 -2.4088 -0.2066 C.3 1 UNK 0.0000 35 C35 -3.4602 -3.3152 -1.4501 C.3 1 UNK 0.0000 36 C36 -3.1235 -3.3589 1.0065 C.3 1 UNK 0.0000 37 C37 -2.0517 -1.4665 -0.4483 C.3 1 UNK 0.0000 38 C38 -0.6750 -2.1595 -0.6530 C.3 1 UNK 0.0000 39 C39 0.5175 -1.5763 0.1251 C.3 1 UNK 0.0000 40 C40 0.6592 -0.0187 0.2058 C.3 1 UNK 0.0000 41 C41 1.1421 0.2262 1.6785 C.3 1 UNK 0.0000 42 C42 2.8474 2.8442 -1.5125 C.3 1 UNK 0.0000 43 C43 4.8540 2.6668 0.2265 C.2 1 UNK 0.0000 44 O44 4.2415 3.3647 1.0312 O.2 1 UNK 0.0000 45 N45 6.0032 2.0254 0.6861 N.am 1 UNK 0.0000 46 S46 7.5321 2.0889 -0.0910 S.o2 1 UNK 0.0000 47 O47 7.9859 3.4865 -0.0609 O.2 1 UNK 0.0000 48 O48 7.4560 1.3448 -1.3560 O.2 1 UNK 0.0000 49 C49 8.5444 1.1266 1.0251 C.ar 1 UNK 0.0000 50 C50 9.5680 1.7488 1.7669 C.ar 1 UNK 0.0000 51 C51 10.3563 0.9786 2.6460 C.ar 1 UNK 0.0000 52 C52 10.1158 -0.4045 2.7795 C.ar 1 UNK 0.0000 53 C53 9.0890 -1.0216 2.0356 C.ar 1 UNK 0.0000 54 C54 8.2997 -0.2540 1.1556 C.ar 1 UNK 0.0000 55 H55 2.9836 4.7809 -0.5892 H 1 UNK 0.0000 56 H56 2.0815 2.3931 0.4001 H 1 UNK 0.0000 57 H57 -0.8852 0.6480 -1.1530 H 1 UNK 0.0000 58 H58 -5.3920 -2.1040 -0.6274 H 1 UNK 0.0000 59 H59 -2.2154 -1.1149 -1.4690 H 1 UNK 0.0000 60 H60 2.6266 2.5072 -2.5198 H 1 UNK 0.0000 61 H61 0.6054 6.9142 -2.1892 H 1 UNK 0.0000 62 H62 2.1976 7.0947 -1.4502 H 1 UNK 0.0000 63 H63 0.9611 6.1151 -0.6577 H 1 UNK 0.0000 64 H64 2.0543 4.0794 -3.6623 H 1 UNK 0.0000 65 H65 1.1750 4.4366 -4.5467 H 1 UNK 0.0000 66 H66 4.9461 5.2899 -1.6111 H 1 UNK 0.0000 67 H67 4.3303 5.0134 -3.2279 H 1 UNK 0.0000 68 H68 6.1132 3.3075 -2.0767 H 1 UNK 0.0000 69 H69 4.9377 2.7596 -3.2368 H 1 UNK 0.0000 70 H70 4.1736 0.5961 -2.5025 H 1 UNK 0.0000 71 H71 5.2402 0.3571 -1.1897 H 1 UNK 0.0000 72 H72 3.4811 0.1771 0.4379 H 1 UNK 0.0000 73 H73 3.2445 -0.9808 -0.8273 H 1 UNK 0.0000 74 H74 0.4692 0.7334 -2.6715 H 1 UNK 0.0000 75 H75 2.1247 0.4789 -3.0138 H 1 UNK 0.0000 76 H76 1.2063 -0.8379 -2.4005 H 1 UNK 0.0000 77 H77 0.4348 3.8853 -0.4269 H 1 UNK 0.0000 78 H78 0.0107 2.8189 -1.7362 H 1 UNK 0.0000 79 H79 -1.6219 2.6750 0.0607 H 1 UNK 0.0000 80 H80 -0.4334 2.3617 1.2660 H 1 UNK 0.0000 81 H81 -3.0623 -0.5333 2.2634 H 1 UNK 0.0000 82 H82 -1.7601 0.5988 2.4000 H 1 UNK 0.0000 83 H83 -1.4311 -1.1261 2.2073 H 1 UNK 0.0000 84 H84 -3.7021 1.2530 0.7572 H 1 UNK 0.0000 85 H85 -3.0824 1.4048 -0.8520 H 1 UNK 0.0000 86 H86 -4.3062 -0.2814 -1.7633 H 1 UNK 0.0000 87 H87 -5.4127 0.3820 -0.6146 H 1 UNK 0.0000 88 H88 -6.0171 -0.4700 3.4441 H 1 UNK 0.0000 89 H89 -10.0156 -0.1149 5.4526 H 1 UNK 0.0000 90 H90 -11.2868 -1.9438 6.5790 H 1 UNK 0.0000 91 H91 -11.1403 -4.2733 5.7085 H 1 UNK 0.0000 92 H92 -9.7367 -4.7721 3.7128 H 1 UNK 0.0000 93 H93 -8.4849 -2.9470 2.5831 H 1 UNK 0.0000 94 H94 -2.5874 -3.9443 -1.6235 H 1 UNK 0.0000 95 H95 -3.6254 -2.7311 -2.3564 H 1 UNK 0.0000 96 H96 -4.3151 -3.9844 -1.3419 H 1 UNK 0.0000 97 H97 -2.9742 -2.8265 1.9425 H 1 UNK 0.0000 98 H98 -4.0124 -3.9776 1.1369 H 1 UNK 0.0000 99 H99 -2.2830 -4.0410 0.8890 H 1 UNK 0.0000 100 H100 -0.7332 -3.2203 -0.4191 H 1 UNK 0.0000 101 H101 -0.4373 -2.1445 -1.7164 H 1 UNK 0.0000 102 H102 0.4151 -1.9873 1.1298 H 1 UNK 0.0000 103 H103 1.4335 -2.0346 -0.2411 H 1 UNK 0.0000 104 H104 1.3459 1.2597 1.9384 H 1 UNK 0.0000 105 H105 2.0452 -0.3363 1.9068 H 1 UNK 0.0000 106 H106 0.4318 -0.1061 2.4257 H 1 UNK 0.0000 107 H107 6.1838 2.2365 1.6626 H 1 UNK 0.0000 108 H108 9.7490 2.8083 1.6538 H 1 UNK 0.0000 109 H109 11.1473 1.4478 3.2136 H 1 UNK 0.0000 110 H110 10.7241 -0.9943 3.4509 H 1 UNK 0.0000 111 H111 8.9110 -2.0830 2.1361 H 1 UNK 0.0000 112 H112 7.5150 -0.7131 0.5713 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 61 1 3 1 62 1 4 1 63 1 5 2 3 2 6 2 4 1 7 3 64 1 8 3 65 1 9 4 55 1 10 4 42 1 11 4 5 1 12 5 6 1 13 5 66 1 14 5 67 1 15 6 7 1 16 6 68 1 17 6 69 1 18 7 42 1 19 7 8 1 20 7 43 1 21 8 9 1 22 8 70 1 23 8 71 1 24 9 10 1 25 9 72 1 26 9 73 1 27 10 40 1 28 10 11 1 29 10 12 1 30 11 74 1 31 11 75 1 32 11 76 1 33 12 56 1 34 12 13 1 35 12 42 1 36 13 14 1 37 13 77 1 38 13 78 1 39 14 15 1 40 14 79 1 41 14 80 1 42 15 57 1 43 15 40 1 44 15 16 1 45 16 37 1 46 16 17 1 47 16 18 1 48 17 81 1 49 17 82 1 50 17 83 1 51 18 19 1 52 18 84 1 53 18 85 1 54 19 20 1 55 19 86 1 56 19 87 1 57 20 58 1 58 20 21 1 59 20 34 1 60 21 22 1 61 22 23 2 62 22 24 am BACKBONE|DICT|INTERRES 63 24 25 1 64 24 88 1 65 25 26 2 66 25 27 2 67 25 28 1 68 28 33 ar 69 28 29 ar 70 29 30 ar 71 29 89 1 72 30 31 ar 73 30 90 1 74 31 32 ar 75 31 91 1 76 32 33 ar 77 32 92 1 78 33 93 1 79 34 35 1 80 34 36 1 81 34 37 1 82 35 94 1 83 35 95 1 84 35 96 1 85 36 97 1 86 36 98 1 87 36 99 1 88 37 59 1 89 37 38 1 90 38 39 1 91 38 100 1 92 38 101 1 93 39 40 1 94 39 102 1 95 39 103 1 96 40 41 1 97 41 104 1 98 41 105 1 99 41 106 1 100 42 60 1 101 43 44 2 102 43 45 am BACKBONE|DICT|INTERRES 103 45 46 1 104 45 107 1 105 46 47 2 106 46 48 2 107 46 49 1 108 49 54 ar 109 49 50 ar 110 50 51 ar 111 50 108 1 112 51 52 ar 113 51 109 1 114 52 53 ar 115 52 110 1 116 53 54 ar 117 53 111 1 118 54 112 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT