@MOLECULE HT2LIG000356 92 96 1 SMALL USER_CHARGES @ATOM 1 C1 2.9442 6.4489 -1.0482 C.3 1 UNK 0.0000 2 C2 3.1836 4.9774 -1.3988 C.2 1 UNK 0.0000 3 C3 2.9376 4.3955 -2.5972 C.2 1 UNK 0.0000 4 C4 3.7518 4.1795 -0.2238 C.3 1 UNK 0.0000 5 C5 5.2811 4.3861 -0.0998 C.3 1 UNK 0.0000 6 C6 5.9053 2.9874 0.0956 C.3 1 UNK 0.0000 7 C7 4.7557 2.1156 0.6295 C.3 1 UNK 0.0000 8 C8 4.8895 0.5960 0.3739 C.3 1 UNK 0.0000 9 C9 3.5650 -0.1470 0.6992 C.3 1 UNK 0.0000 10 C10 2.3022 0.3857 -0.0640 C.3 1 UNK 0.0000 11 C11 2.5474 -0.0080 -1.5632 C.3 1 UNK 0.0000 12 C12 2.2403 1.9582 0.0799 C.3 1 UNK 0.0000 13 C13 1.0270 2.5456 -0.6656 C.3 1 UNK 0.0000 14 C14 -0.2880 1.9257 -0.1761 C.3 1 UNK 0.0000 15 C15 -0.2837 0.3794 -0.2941 C.3 1 UNK 0.0000 16 C16 -1.7110 -0.2900 -0.1650 C.3 1 UNK 0.0000 17 C17 -2.4135 0.0879 1.1700 C.3 1 UNK 0.0000 18 C18 -2.6054 0.2379 -1.3439 C.3 1 UNK 0.0000 19 C19 -3.3814 -0.8386 -2.1304 C.3 1 UNK 0.0000 20 C20 -3.9952 -1.9060 -1.2099 C.3 1 UNK 0.0000 21 O21 -4.9549 -1.2623 -0.3742 O.3 1 UNK 0.0000 22 C22 -6.2104 -1.0770 -0.7968 C.2 1 UNK 0.0000 23 O23 -6.7051 -1.5781 -1.8047 O.2 1 UNK 0.0000 24 N24 -6.8209 -0.1826 0.0564 N.am 1 UNK 0.0000 25 C25 -8.1507 0.3612 -0.1720 C.3 1 UNK 0.0000 26 C26 -8.1705 1.8392 0.1556 C.2 1 UNK 0.0000 27 C27 -8.4108 2.8060 -0.7424 C.2 1 UNK 0.0000 28 C28 -2.8932 -2.6742 -0.4055 C.3 1 UNK 0.0000 29 C29 -2.6140 -3.9791 -1.1911 C.3 1 UNK 0.0000 30 C30 -3.4213 -3.1142 0.9830 C.3 1 UNK 0.0000 31 C31 -1.5553 -1.8415 -0.3256 C.3 1 UNK 0.0000 32 C32 -0.4776 -2.4217 0.6165 C.3 1 UNK 0.0000 33 C33 0.8956 -1.7890 0.3297 C.3 1 UNK 0.0000 34 C34 0.9325 -0.2431 0.5027 C.3 1 UNK 0.0000 35 C35 0.8004 0.0196 2.0383 C.3 1 UNK 0.0000 36 C36 3.6006 2.6370 -0.2645 C.3 1 UNK 0.0000 37 C37 4.6342 2.3861 2.1612 C.2 1 UNK 0.0000 38 O38 3.7300 3.0142 2.7024 O.2 1 UNK 0.0000 39 O39 5.6829 1.8681 2.8538 O.3 1 UNK 0.0000 40 H40 3.2635 4.5392 0.6831 H 1 UNK 0.0000 41 H41 2.0582 2.2060 1.1183 H 1 UNK 0.0000 42 H42 -0.0591 0.1804 -1.3361 H 1 UNK 0.0000 43 H43 -4.5246 -2.6301 -1.8318 H 1 UNK 0.0000 44 H44 -1.1074 -1.9562 -1.3143 H 1 UNK 0.0000 45 H45 3.8479 2.3595 -1.2864 H 1 UNK 0.0000 46 H46 2.5781 7.0608 -1.8733 H 1 UNK 0.0000 47 H47 2.2108 6.5165 -0.2440 H 1 UNK 0.0000 48 H48 3.8689 6.9043 -0.6928 H 1 UNK 0.0000 49 H49 2.6487 4.2268 -3.6238 H 1 UNK 0.0000 50 H50 2.5822 5.3384 -2.9665 H 1 UNK 0.0000 51 H51 5.7072 4.8699 -0.9798 H 1 UNK 0.0000 52 H52 5.4977 5.0297 0.7537 H 1 UNK 0.0000 53 H53 6.2495 2.6032 -0.8656 H 1 UNK 0.0000 54 H54 6.7773 3.0176 0.7507 H 1 UNK 0.0000 55 H55 5.1888 0.4123 -0.6564 H 1 UNK 0.0000 56 H56 5.6982 0.1733 0.9711 H 1 UNK 0.0000 57 H57 3.4331 -0.0772 1.7741 H 1 UNK 0.0000 58 H58 3.7022 -1.2098 0.5004 H 1 UNK 0.0000 59 H59 1.7676 0.3070 -2.2500 H 1 UNK 0.0000 60 H60 2.6820 -1.0790 -1.6975 H 1 UNK 0.0000 61 H61 3.4546 0.4205 -1.9773 H 1 UNK 0.0000 62 H62 1.1282 2.4116 -1.7418 H 1 UNK 0.0000 63 H63 0.9752 3.6209 -0.4965 H 1 UNK 0.0000 64 H64 -1.1059 2.3646 -0.7449 H 1 UNK 0.0000 65 H65 -0.4550 2.2351 0.8542 H 1 UNK 0.0000 66 H66 -2.1128 -0.5319 2.0080 H 1 UNK 0.0000 67 H67 -2.2530 1.1257 1.4524 H 1 UNK 0.0000 68 H68 -3.4918 -0.0252 1.1128 H 1 UNK 0.0000 69 H69 -2.0181 0.7823 -2.0832 H 1 UNK 0.0000 70 H70 -3.3148 0.9777 -0.9704 H 1 UNK 0.0000 71 H71 -4.1550 -0.3672 -2.7372 H 1 UNK 0.0000 72 H72 -2.7152 -1.3250 -2.8435 H 1 UNK 0.0000 73 H73 -6.2577 0.1472 0.8234 H 1 UNK 0.0000 74 H74 -8.4679 0.2089 -1.2065 H 1 UNK 0.0000 75 H75 -8.8693 -0.1603 0.4611 H 1 UNK 0.0000 76 H76 -7.9772 2.1112 1.1840 H 1 UNK 0.0000 77 H77 -8.6064 2.5724 -1.7796 H 1 UNK 0.0000 78 H78 -8.4124 3.8475 -0.4555 H 1 UNK 0.0000 79 H79 -2.2482 -3.7737 -2.1978 H 1 UNK 0.0000 80 H80 -1.8784 -4.6141 -0.6993 H 1 UNK 0.0000 81 H81 -3.5196 -4.5787 -1.2970 H 1 UNK 0.0000 82 H82 -3.6328 -2.2735 1.6397 H 1 UNK 0.0000 83 H83 -4.3505 -3.6772 0.8856 H 1 UNK 0.0000 84 H84 -2.7137 -3.7590 1.5035 H 1 UNK 0.0000 85 H85 -0.7588 -2.3089 1.6614 H 1 UNK 0.0000 86 H86 -0.3808 -3.4951 0.4641 H 1 UNK 0.0000 87 H87 1.1508 -2.0779 -0.6861 H 1 UNK 0.0000 88 H88 1.6454 -2.2603 0.9656 H 1 UNK 0.0000 89 H89 0.8068 1.0691 2.3184 H 1 UNK 0.0000 90 H90 1.5789 -0.4719 2.6161 H 1 UNK 0.0000 91 H91 -0.1106 -0.3775 2.4613 H 1 UNK 0.0000 92 H92 5.5577 2.0746 3.7651 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 2 6 2 4 1 7 3 49 1 8 3 50 1 9 4 40 1 10 4 36 1 11 4 5 1 12 5 6 1 13 5 51 1 14 5 52 1 15 6 7 1 16 6 53 1 17 6 54 1 18 7 36 1 19 7 8 1 20 7 37 1 21 8 9 1 22 8 55 1 23 8 56 1 24 9 10 1 25 9 57 1 26 9 58 1 27 10 34 1 28 10 11 1 29 10 12 1 30 11 59 1 31 11 60 1 32 11 61 1 33 12 41 1 34 12 13 1 35 12 36 1 36 13 14 1 37 13 62 1 38 13 63 1 39 14 15 1 40 14 64 1 41 14 65 1 42 15 42 1 43 15 34 1 44 15 16 1 45 16 31 1 46 16 17 1 47 16 18 1 48 17 66 1 49 17 67 1 50 17 68 1 51 18 19 1 52 18 69 1 53 18 70 1 54 19 20 1 55 19 71 1 56 19 72 1 57 20 43 1 58 20 21 1 59 20 28 1 60 21 22 1 61 22 23 2 62 22 24 am BACKBONE|DICT|INTERRES 63 24 25 1 64 24 73 1 65 25 26 1 66 25 74 1 67 25 75 1 68 26 27 2 69 26 76 1 70 27 77 1 71 27 78 1 72 28 29 1 73 28 30 1 74 28 31 1 75 29 79 1 76 29 80 1 77 29 81 1 78 30 82 1 79 30 83 1 80 30 84 1 81 31 44 1 82 31 32 1 83 32 33 1 84 32 85 1 85 32 86 1 86 33 34 1 87 33 87 1 88 33 88 1 89 34 35 1 90 35 89 1 91 35 90 1 92 35 91 1 93 36 45 1 94 37 38 2 95 37 39 1 96 39 92 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT