@MOLECULE FDBD01429 145 152 0 0 0 SMALL USER_CHARGES @ATOM 1 C 16.3274 -6.3066 1.1455 C.3 1 UNK 0.0994 2 C1 17.3336 -5.1979 0.7751 C.3 1 UNK -0.0258 3 N 14.9423 -5.9116 0.9395 N.am 1 UNK -0.3025 4 C2 16.6484 -7.5997 0.4516 C.2 1 UNK 0.2340 5 C3 18.7587 -5.5917 1.2076 C.3 1 UNK -0.0461 6 C4 19.7637 -4.6552 0.5124 C.3 1 UNK -0.0126 7 C5 21.1692 -4.8682 1.1031 C.3 1 UNK -0.0354 8 N1 22.1714 -4.2798 0.2029 N.4 1 UNK 0.2185 9 N2 17.4201 -8.4623 1.1411 N.am 1 UNK -0.3022 10 O 16.2108 -7.8239 -0.6658 O.2 1 UNK -0.2738 11 C6 14.5495 -5.4063 -0.2483 C.2 1 UNK 0.2343 12 C7 13.1065 -5.0097 -0.3668 C.3 1 UNK 0.1034 13 O1 15.2884 -5.2489 -1.2068 O.2 1 UNK -0.2738 14 N3 12.2644 -6.1909 -0.3573 N.am 1 UNK -0.3019 15 C8 12.7047 -4.0722 0.7884 C.3 1 UNK 0.0013 16 C9 17.7422 -9.7484 0.5482 C.3 1 UNK 0.1034 17 C10 19.0208 -10.3191 1.1917 C.3 1 UNK -0.0007 18 C11 16.5833 -10.6958 0.7025 C.2 1 UNK 0.2343 19 O2 16.7596 -11.8340 1.1077 O.2 1 UNK -0.2738 20 N4 15.3743 -10.2045 0.3700 N.am 1 UNK -0.3021 21 C12 20.1869 -9.3592 0.9869 C.ar 1 UNK -0.0449 22 C13 20.7157 -8.6675 2.0790 C.ar 1 UNK -0.0550 23 C14 21.8251 -7.8368 1.9052 C.ar 1 UNK -0.0197 24 C15 22.3977 -7.6789 0.6401 C.ar 1 UNK 0.1210 25 C16 21.8309 -8.3334 -0.4591 C.ar 1 UNK -0.0197 26 C17 20.7292 -9.1750 -0.2872 C.ar 1 UNK -0.0550 27 O3 23.5263 -6.8710 0.4941 O.3 1 UNK -0.4874 28 C18 24.0041 -6.7286 -0.8489 C.3 1 UNK 0.1146 29 C19 25.2410 -5.8384 -0.8416 C.ar 1 UNK -0.0104 30 C20 25.1015 -4.4487 -0.8806 C.ar 1 UNK -0.0554 31 C21 26.2360 -3.6330 -0.8793 C.ar 1 UNK -0.0614 32 C22 27.5092 -4.2073 -0.8380 C.ar 1 UNK -0.0617 33 C23 27.6482 -5.5971 -0.7951 C.ar 1 UNK -0.0614 34 C24 26.5138 -6.4130 -0.7970 C.ar 1 UNK -0.0554 35 C25 14.2082 -11.0629 0.4610 C.3 1 UNK 0.1036 36 C26 13.0060 -10.2736 0.9033 C.2 1 UNK 0.2369 37 C27 13.9441 -11.6969 -0.9184 C.3 1 UNK -0.0007 38 C28 15.0868 -12.6470 -1.2536 C.ar 1 UNK -0.0451 39 C29 16.1339 -12.2155 -2.0716 C.ar 1 UNK -0.0585 40 C30 17.2061 -13.0704 -2.3388 C.ar 1 UNK -0.0615 41 C31 17.2195 -14.3613 -1.8044 C.ar 1 UNK -0.0617 42 C32 16.1579 -14.8014 -1.0095 C.ar 1 UNK -0.0615 43 C33 15.0883 -13.9450 -0.7368 C.ar 1 UNK -0.0585 44 N5 11.8648 -10.9477 1.1678 N.am 1 UNK -0.2847 45 O4 13.1011 -9.0609 1.0103 O.2 1 UNK -0.2735 46 C34 11.0148 -6.1026 -0.8550 C.2 1 UNK 0.2385 47 O5 10.5515 -5.0785 -1.3319 O.2 1 UNK -0.2734 48 C35 10.1792 -7.3517 -0.7995 C.3 1 UNK 0.1250 49 C36 8.7027 -7.0182 -0.6016 C.ar 1 UNK -0.0184 50 N6 10.6351 -8.1965 0.2897 N.am 1 UNK -0.2988 51 C37 8.2705 -6.4102 0.5802 C.ar 1 UNK -0.0563 52 C38 6.9159 -6.1201 0.7604 C.ar 1 UNK -0.0614 53 C39 5.9943 -6.4367 -0.2412 C.ar 1 UNK -0.0617 54 C40 6.4276 -7.0400 -1.4247 C.ar 1 UNK -0.0614 55 C41 7.7827 -7.3282 -1.6061 C.ar 1 UNK -0.0563 56 C42 10.1341 -9.4399 0.4169 C.2 1 UNK 0.2345 57 O6 9.2970 -9.9119 -0.3365 O.2 1 UNK -0.2737 58 C43 10.6677 -10.2393 1.5743 C.3 1 UNK 0.1058 59 C44 11.8142 -12.3910 1.0502 C.3 1 UNK 0.0527 60 C45 9.7287 -11.4195 1.8953 C.3 1 UNK 0.0131 61 C46 10.2999 -12.6493 1.1532 C.3 1 UNK 0.1224 62 O7 9.7820 -12.7053 -0.1859 O.3 1 UNK -0.4454 63 C47 8.4731 -12.9836 -0.2502 C.2 1 UNK 0.4008 64 O8 7.9358 -13.0114 -1.3458 O.2 1 UNK -0.2265 65 N7 7.8101 -13.2208 0.9023 N.am 1 UNK -0.2760 66 C48 6.3862 -13.4978 0.8528 C.3 1 UNK 0.0547 67 C49 5.6143 -12.1801 0.6511 C.3 1 UNK -0.0194 68 N8 4.1824 -12.4702 0.4903 N.4 1 UNK 0.2196 69 C50 13.5386 -2.7980 0.7252 C.ar 1 UNK -0.0201 70 C51 13.2204 -1.6434 0.0167 C.ar 1 UNK 0.0029 71 C52 14.7605 -2.5806 1.3682 C.ar 1 UNK 0.0060 72 C53 14.2528 -0.7424 0.2377 C.ar 1 UNK 0.0467 73 N9 15.1548 -1.3297 1.0457 N.ar 1 UNK -0.3604 74 C54 14.2450 0.5294 -0.3362 C.ar 1 UNK -0.0378 75 C55 13.1489 0.8555 -1.1433 C.ar 1 UNK -0.0598 76 C56 12.1082 -0.0569 -1.3646 C.ar 1 UNK -0.0611 77 C57 12.1232 -1.3314 -0.7863 C.ar 1 UNK -0.0523 78 H 16.4346 -6.4682 2.1978 H 1 UNK 0.0594 79 H1 17.0545 -4.2906 1.2688 H 1 UNK 0.0288 80 H2 17.3208 -5.0612 -0.2861 H 1 UNK 0.0288 81 H3 14.2894 -6.0134 1.6693 H 1 UNK 0.1495 82 H4 18.9542 -6.6044 0.9228 H 1 UNK 0.0268 83 H5 18.8540 -5.5039 2.2697 H 1 UNK 0.0268 84 H6 19.4652 -3.6388 0.6633 H 1 UNK 0.0317 85 H7 19.7838 -4.8732 -0.5350 H 1 UNK 0.0317 86 H8 21.3566 -5.9163 1.2097 H 1 UNK 0.0813 87 H9 21.2292 -4.3968 2.0618 H 1 UNK 0.0813 88 H10 22.1136 -4.7297 -0.7107 H 1 UNK 0.1994 89 H11 23.1033 -4.4208 0.5930 H 1 UNK 0.1994 90 H12 21.9927 -3.2807 0.1018 H 1 UNK 0.1994 91 H13 17.7606 -8.2244 2.0337 H 1 UNK 0.1495 92 H14 12.9735 -4.4889 -1.2920 H 1 UNK 0.0598 93 H15 12.5997 -7.0421 0.0063 H 1 UNK 0.1495 94 H16 12.8764 -4.5644 1.7228 H 1 UNK 0.0337 95 H17 11.6678 -3.8234 0.7004 H 1 UNK 0.0337 96 H18 17.9250 -9.6195 -0.4982 H 1 UNK 0.0598 97 H19 19.2542 -11.2603 0.7395 H 1 UNK 0.0336 98 H20 18.8556 -10.4488 2.2409 H 1 UNK 0.0336 99 H21 15.2826 -9.2719 0.0681 H 1 UNK 0.1495 100 H22 20.2876 -8.7700 3.0124 H 1 UNK 0.0621 101 H23 22.2240 -7.3370 2.7152 H 1 UNK 0.0654 102 H24 22.2285 -8.1938 -1.4011 H 1 UNK 0.0654 103 H25 20.3169 -9.6596 -1.0997 H 1 UNK 0.0621 104 H26 23.2438 -6.2820 -1.4551 H 1 UNK 0.0748 105 H27 24.2517 -7.6895 -1.2492 H 1 UNK 0.0748 106 H28 24.1610 -4.0249 -0.9104 H 1 UNK 0.0621 107 H29 26.1336 -2.6065 -0.9088 H 1 UNK 0.0618 108 H30 28.3471 -3.6049 -0.8392 H 1 UNK 0.0618 109 H31 28.5886 -6.0209 -0.7620 H 1 UNK 0.0618 110 H32 26.6161 -7.4394 -0.7655 H 1 UNK 0.0621 111 H33 14.3897 -11.8305 1.1841 H 1 UNK 0.0598 112 H34 13.8863 -10.9289 -1.6612 H 1 UNK 0.0336 113 H35 13.0198 -12.2356 -0.8981 H 1 UNK 0.0336 114 H36 16.1154 -11.2670 -2.4778 H 1 UNK 0.0620 115 H37 17.9879 -12.7486 -2.9306 H 1 UNK 0.0618 116 H38 18.0145 -14.9906 -1.9970 H 1 UNK 0.0618 117 H39 16.1640 -15.7587 -0.6240 H 1 UNK 0.0618 118 H40 14.3008 -14.2706 -0.1547 H 1 UNK 0.0620 119 H41 10.2869 -7.8678 -1.7306 H 1 UNK 0.0646 120 H42 11.3048 -7.8632 0.9298 H 1 UNK 0.1498 121 H43 8.9516 -6.1757 1.3193 H 1 UNK 0.0621 122 H44 6.5958 -5.6720 1.6332 H 1 UNK 0.0618 123 H45 4.9933 -6.2248 -0.1067 H 1 UNK 0.0618 124 H46 5.7469 -7.2727 -2.1647 H 1 UNK 0.0618 125 H47 8.1038 -7.7699 -2.4818 H 1 UNK 0.0621 126 H48 10.7994 -9.5475 2.3798 H 1 UNK 0.0598 127 H49 12.3479 -12.8677 1.8457 H 1 UNK 0.0501 128 H50 12.2643 -12.7740 0.1582 H 1 UNK 0.0501 129 H51 8.7379 -11.2076 1.5514 H 1 UNK 0.0324 130 H52 9.6739 -11.5947 2.9494 H 1 UNK 0.0324 131 H53 10.0509 -13.5568 1.6625 H 1 UNK 0.0751 132 H54 8.2860 -13.2060 1.7640 H 1 UNK 0.1522 133 H55 6.0794 -13.9542 1.7707 H 1 UNK 0.0516 134 H56 6.1796 -14.1608 0.0388 H 1 UNK 0.0516 135 H57 5.9782 -11.6841 -0.2244 H 1 UNK 0.0829 136 H58 5.7567 -11.5495 1.5037 H 1 UNK 0.0829 137 H59 4.0465 -13.0714 -0.3224 H 1 UNK 0.1995 138 H60 3.6716 -11.5975 0.3569 H 1 UNK 0.1995 139 H61 3.8355 -12.9431 1.3248 H 1 UNK 0.1995 140 H62 15.2645 -3.2477 1.9731 H 1 UNK 0.0810 141 H63 15.9867 -0.9062 1.3584 H 1 UNK 0.1653 142 H64 15.0128 1.1994 -0.1730 H 1 UNK 0.0638 143 H65 13.1061 1.7873 -1.5847 H 1 UNK 0.0618 144 H66 11.3152 0.2164 -1.9658 H 1 UNK 0.0618 145 H67 11.3599 -2.0073 -0.9461 H 1 UNK 0.0624 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 3 11 am 6 4 9 am 7 4 10 2 8 5 6 1 9 6 7 1 10 7 8 1 11 9 16 1 12 11 12 1 13 11 13 2 14 12 14 1 15 12 15 1 16 14 46 am 17 15 69 1 18 16 17 1 19 16 18 1 20 17 21 1 21 18 19 2 22 18 20 am 23 20 35 1 24 21 22 ar 25 21 26 ar 26 22 23 ar 27 23 24 ar 28 24 25 ar 29 24 27 1 30 25 26 ar 31 27 28 1 32 28 29 1 33 29 30 ar 34 29 34 ar 35 30 31 ar 36 31 32 ar 37 32 33 ar 38 33 34 ar 39 35 36 1 40 35 37 1 41 36 44 am 42 36 45 2 43 37 38 1 44 38 39 ar 45 38 43 ar 46 39 40 ar 47 40 41 ar 48 41 42 ar 49 42 43 ar 50 44 59 1 51 46 47 2 52 46 48 1 53 48 49 1 54 48 50 1 55 49 51 ar 56 49 55 ar 57 50 56 am 58 51 52 ar 59 52 53 ar 60 53 54 ar 61 54 55 ar 62 56 57 2 63 44 58 1 64 58 56 1 65 58 60 1 66 59 61 1 67 60 61 1 68 61 62 1 69 62 63 1 70 63 64 2 71 63 65 am 72 65 66 1 73 66 67 1 74 67 68 1 75 69 70 ar 76 70 72 ar 77 69 71 ar 78 72 74 ar 79 71 73 ar 80 73 72 ar 81 74 75 ar 82 75 76 ar 83 70 77 ar 84 77 76 ar 85 1 78 1 86 2 79 1 87 2 80 1 88 3 81 1 89 5 82 1 90 5 83 1 91 6 84 1 92 6 85 1 93 7 86 1 94 7 87 1 95 8 88 1 96 8 89 1 97 8 90 1 98 9 91 1 99 12 92 1 100 14 93 1 101 15 94 1 102 15 95 1 103 16 96 1 104 17 97 1 105 17 98 1 106 20 99 1 107 22 100 1 108 23 101 1 109 25 102 1 110 26 103 1 111 28 104 1 112 28 105 1 113 30 106 1 114 31 107 1 115 32 108 1 116 33 109 1 117 34 110 1 118 35 111 1 119 37 112 1 120 37 113 1 121 39 114 1 122 40 115 1 123 41 116 1 124 42 117 1 125 43 118 1 126 48 119 1 127 50 120 1 128 51 121 1 129 52 122 1 130 53 123 1 131 54 124 1 132 55 125 1 133 58 126 1 134 59 127 1 135 59 128 1 136 60 129 1 137 60 130 1 138 61 131 1 139 65 132 1 140 66 133 1 141 66 134 1 142 67 135 1 143 67 136 1 144 68 137 1 145 68 138 1 146 68 139 1 147 71 140 1 148 73 141 1 149 74 142 1 150 75 143 1 151 76 144 1 152 77 145 1