@MOLECULE FDBD00006 139 142 0 0 0 SMALL USER_CHARGES @ATOM 1 N 18.0918 -12.3003 -0.1404 N.am 1 UNK -0.3280 2 C 17.9358 -11.1041 -0.7354 C.2 1 UNK 0.2277 3 C1 16.7846 -10.9647 -1.6890 C.3 1 UNK 0.0879 4 N1 15.6906 -10.2730 -1.0318 N.am 1 UNK -0.3052 5 C2 14.9033 -10.9541 -0.1751 C.2 1 UNK 0.2337 6 C3 13.7975 -10.1834 0.4864 C.3 1 UNK 0.0994 7 N2 12.9225 -9.6106 -0.5223 N.am 1 UNK -0.3025 8 C4 11.7795 -9.0103 -0.1358 C.2 1 UNK 0.2342 9 O 11.4089 -8.9497 1.0262 O.2 1 UNK -0.2738 10 O1 18.6784 -10.1576 -0.5319 O.2 1 UNK -0.2743 11 O2 15.0435 -12.1390 0.0818 O.2 1 UNK -0.2738 12 C5 14.3855 -9.0836 1.3954 C.3 1 UNK -0.0258 13 C6 14.8803 -7.8932 0.5514 C.3 1 UNK -0.0461 14 C7 15.3000 -6.7425 1.4831 C.3 1 UNK -0.0126 15 C8 15.7361 -5.5335 0.6356 C.3 1 UNK -0.0354 16 C9 10.9535 -8.3901 -1.2289 C.3 1 UNK 0.1023 17 C10 11.7866 -7.2791 -1.8978 C.3 1 UNK -0.0243 18 N3 9.8608 -7.6261 -0.6626 N.am 1 UNK -0.2884 19 C11 11.3068 -5.9285 -1.3219 C.3 1 UNK -0.0350 20 C12 9.9696 -6.1832 -0.6004 C.3 1 UNK 0.0156 21 C13 8.7600 -8.2555 -0.1984 C.2 1 UNK 0.2373 22 C14 7.6732 -7.4110 0.4056 C.3 1 UNK 0.1094 23 N4 6.4035 -8.1101 0.4547 N.am 1 UNK -0.3017 24 C15 5.3621 -7.5934 -0.2236 C.2 1 UNK 0.2344 25 C16 4.0456 -8.2927 -0.0527 C.3 1 UNK 0.1076 26 N5 2.9991 -7.3141 0.1840 N.am 1 UNK -0.3020 27 O3 8.6159 -9.4665 -0.2520 O.2 1 UNK -0.2735 28 C17 8.0880 -6.9588 1.8180 C.3 1 UNK 0.0309 29 S 6.8733 -5.7565 2.4379 S.3 1 UNK -0.0906 30 S1 6.7057 -4.4443 0.8996 S.3 1 UNK -0.0869 31 O4 5.4350 -6.6025 -0.9326 O.2 1 UNK -0.2737 32 C18 3.7302 -9.1569 -1.2877 C.3 1 UNK 0.0506 33 C19 2.4995 -9.9782 -1.0315 C.2 1 UNK 0.2127 34 O5 1.5009 -9.8032 -1.7102 O.2 1 UNK -0.2760 35 N6 2.5617 -10.8883 -0.0426 N.am 1 UNK -0.3293 36 C20 2.9953 -6.6404 1.3516 C.2 1 UNK 0.2340 37 C21 1.9121 -5.6211 1.5461 C.3 1 UNK 0.0999 38 O6 3.8149 -6.8160 2.2388 O.2 1 UNK -0.2738 39 C22 0.5369 -6.3039 1.4234 C.3 1 UNK -0.0177 40 C23 -0.5172 -5.5061 2.2135 C.3 1 UNK 0.0259 41 C24 -1.5239 -4.9172 1.2682 C.2 1 UNK 0.2106 42 N7 -2.2473 -5.7792 0.5315 N.am 1 UNK -0.3293 43 O7 -1.6590 -3.7070 1.1966 O.2 1 UNK -0.2760 44 N8 2.0443 -4.5722 0.5510 N.am 1 UNK -0.3025 45 C25 -0.3605 -2.8707 -1.5655 C.ar 1 UNK -0.0451 46 C26 -1.0070 -4.0501 -1.9438 C.ar 1 UNK -0.0585 47 C27 1.1625 -2.8011 -1.5939 C.3 1 UNK -0.0007 48 C28 1.6909 -2.2979 -0.2377 C.3 1 UNK 0.1034 49 C29 1.5655 -3.3446 0.8317 C.2 1 UNK 0.2343 50 C30 -2.5043 -1.8287 -1.1463 C.ar 1 UNK -0.0615 51 C31 -3.1513 -3.0042 -1.5367 C.ar 1 UNK -0.0617 52 C32 -1.1091 -1.7599 -1.1661 C.ar 1 UNK -0.0585 53 C33 -2.4029 -4.1125 -1.9419 C.ar 1 UNK -0.0615 54 N9 5.9040 -1.5218 0.1840 N.am 1 UNK -0.2990 55 C34 7.2146 -1.2091 0.1993 C.2 1 UNK 0.2626 56 C35 8.1757 -2.3461 -0.0086 C.3 1 UNK 0.0631 57 C36 8.1026 -3.3187 1.1831 C.3 1 UNK 0.0554 58 C37 3.5664 -1.0404 0.6010 C.2 1 UNK 0.2343 59 O8 2.9786 -0.7686 1.6355 O.2 1 UNK -0.2738 60 C38 4.9294 -0.4608 0.3550 C.3 1 UNK 0.1035 61 N10 3.0563 -1.8247 -0.3684 N.am 1 UNK -0.3022 62 O9 1.0397 -3.0466 1.8919 O.2 1 UNK -0.2738 63 C39 4.9002 0.4235 -0.9087 C.3 1 UNK -0.0007 64 C40 2.5344 1.1992 -1.3524 C.ar 1 UNK -0.0585 65 C41 3.7880 1.4608 -0.7932 C.ar 1 UNK -0.0451 66 C42 1.4999 2.1277 -1.2101 C.ar 1 UNK -0.0615 67 C43 1.7244 3.3224 -0.5210 C.ar 1 UNK -0.0617 68 C44 4.0203 2.6660 -0.1253 C.ar 1 UNK -0.0585 69 C45 2.9861 3.5948 0.0145 C.ar 1 UNK -0.0615 70 N11 9.5531 -1.8515 -0.1519 N.4 1 UNK 0.2280 71 O10 7.6346 -0.0748 0.3658 O.2 1 UNK -0.2696 72 N12 16.1208 -4.4275 1.5243 N.4 1 UNK 0.2185 73 H 17.4654 -13.0337 -0.3378 H 1 UNK 0.1450 74 H1 18.8324 -12.4424 0.4925 H 1 UNK 0.1450 75 H2 16.4580 -11.9358 -1.9977 H 1 UNK 0.0558 76 H3 17.0973 -10.4038 -2.5449 H 1 UNK 0.0558 77 H4 15.5257 -9.3188 -1.2094 H 1 UNK 0.1492 78 H5 13.2213 -10.8471 1.0967 H 1 UNK 0.0594 79 H6 13.1616 -9.6604 -1.4760 H 1 UNK 0.1495 80 H7 15.2065 -9.4872 1.9504 H 1 UNK 0.0288 81 H8 13.6221 -8.7412 2.0624 H 1 UNK 0.0288 82 H9 14.0932 -7.5613 -0.0929 H 1 UNK 0.0268 83 H10 15.7193 -8.1986 -0.0382 H 1 UNK 0.0268 84 H11 16.1157 -7.0604 2.0983 H 1 UNK 0.0317 85 H12 14.4739 -6.4651 2.1040 H 1 UNK 0.0317 86 H13 14.9243 -5.2238 0.0111 H 1 UNK 0.0813 87 H14 16.5705 -5.8078 0.0245 H 1 UNK 0.0813 88 H15 10.6361 -9.1810 -1.8759 H 1 UNK 0.0597 89 H16 11.6374 -7.2982 -2.9572 H 1 UNK 0.0288 90 H17 12.8293 -7.4220 -1.7049 H 1 UNK 0.0288 91 H18 11.1663 -5.2227 -2.1137 H 1 UNK 0.0281 92 H19 12.0314 -5.5286 -0.6437 H 1 UNK 0.0281 93 H20 10.0032 -5.8396 0.4124 H 1 UNK 0.0465 94 H21 9.1395 -5.6697 -1.0388 H 1 UNK 0.0465 95 H22 7.5397 -6.5543 -0.2215 H 1 UNK 0.0603 96 H23 6.3057 -8.9423 0.9716 H 1 UNK 0.1495 97 H24 4.0997 -8.9440 0.7945 H 1 UNK 0.0599 98 H25 2.3061 -7.1460 -0.4948 H 1 UNK 0.1495 99 H26 9.0553 -6.5032 1.7788 H 1 UNK 0.0407 100 H27 8.1237 -7.8051 2.4717 H 1 UNK 0.0407 101 H28 4.5563 -9.8071 -1.4869 H 1 UNK 0.0381 102 H29 3.5615 -8.5204 -2.1311 H 1 UNK 0.0381 103 H30 3.3905 -10.9933 0.4783 H 1 UNK 0.1449 104 H31 1.7785 -11.4493 0.1601 H 1 UNK 0.1449 105 H32 1.9988 -5.1855 2.5196 H 1 UNK 0.0595 106 H33 0.5978 -7.2973 1.8163 H 1 UNK 0.0292 107 H34 0.2520 -6.3392 0.3926 H 1 UNK 0.0292 108 H35 -0.0349 -4.7188 2.7543 H 1 UNK 0.0359 109 H36 -1.0158 -6.1607 2.8974 H 1 UNK 0.0359 110 H37 -2.1021 -6.7485 0.6244 H 1 UNK 0.1449 111 H38 -2.9220 -5.4409 -0.1006 H 1 UNK 0.1449 112 H39 2.4766 -4.7550 -0.3144 H 1 UNK 0.1495 113 H40 -0.4538 -4.8748 -2.2245 H 1 UNK 0.0620 114 H41 1.4724 -2.1290 -2.3666 H 1 UNK 0.0336 115 H42 1.5558 -3.7779 -1.7841 H 1 UNK 0.0336 116 H43 1.0824 -1.4726 0.0682 H 1 UNK 0.0598 117 H44 -3.0571 -1.0115 -0.8434 H 1 UNK 0.0618 118 H45 -4.1820 -3.0538 -1.5258 H 1 UNK 0.0618 119 H46 -0.6313 -0.8892 -0.8859 H 1 UNK 0.0620 120 H47 -2.8812 -4.9771 -2.2398 H 1 UNK 0.0618 121 H48 5.6129 -2.4539 0.0590 H 1 UNK 0.1497 122 H49 7.8998 -2.8553 -0.9083 H 1 UNK 0.0957 123 H50 9.0121 -3.8781 1.2522 H 1 UNK 0.0445 124 H51 7.9671 -2.7790 2.0970 H 1 UNK 0.0445 125 H52 5.2080 0.1338 1.1999 H 1 UNK 0.0598 126 H53 3.5999 -2.0722 -1.1510 H 1 UNK 0.1495 127 H54 4.7243 -0.1906 -1.7671 H 1 UNK 0.0336 128 H55 5.8399 0.9254 -1.0083 H 1 UNK 0.0336 129 H56 2.3728 0.3211 -1.8700 H 1 UNK 0.0620 130 H57 0.5706 1.9312 -1.6137 H 1 UNK 0.0618 131 H58 0.9579 4.0040 -0.4075 H 1 UNK 0.0618 132 H59 4.9541 2.8696 0.2640 H 1 UNK 0.0620 133 H60 3.1540 4.4824 0.5134 H 1 UNK 0.0618 134 H61 9.8294 -1.3632 0.7000 H 1 UNK 0.2002 135 H62 9.6033 -1.2097 -0.9431 H 1 UNK 0.2002 136 H63 10.1820 -2.6384 -0.3119 H 1 UNK 0.2002 137 H64 15.3250 -4.1666 2.1065 H 1 UNK 0.1994 138 H65 16.4094 -3.6256 0.9638 H 1 UNK 0.1994 139 H66 16.8949 -4.7229 2.1192 H 1 UNK 0.1994 @BOND 1 2 1 am 2 3 2 1 3 4 3 1 4 5 4 am 5 6 5 1 6 6 12 1 7 7 6 1 8 8 7 am 9 8 9 2 10 2 10 2 11 5 11 2 12 12 13 1 13 13 14 1 14 14 15 1 15 16 8 1 16 16 17 1 17 18 16 1 18 19 17 1 19 18 20 1 20 20 19 1 21 21 18 am 22 22 21 1 23 22 23 1 24 23 24 am 25 24 25 1 26 25 32 1 27 25 26 1 28 21 27 2 29 28 22 1 30 29 28 1 31 30 29 1 32 24 31 2 33 32 33 1 34 33 34 2 35 33 35 am 36 26 36 am 37 36 37 1 38 37 39 1 39 36 38 2 40 39 40 1 41 40 41 1 42 41 42 am 43 41 43 2 44 37 44 1 45 45 46 ar 46 47 45 1 47 48 47 1 48 44 49 am 49 49 48 1 50 50 51 ar 51 45 52 ar 52 52 50 ar 53 46 53 ar 54 53 51 ar 55 54 55 am 56 55 56 1 57 56 70 1 58 57 30 1 59 56 57 1 60 58 59 2 61 60 54 1 62 60 58 1 63 60 63 1 64 48 61 1 65 61 58 am 66 49 62 2 67 63 65 1 68 65 64 ar 69 64 66 ar 70 66 67 ar 71 65 68 ar 72 67 69 ar 73 69 68 ar 74 55 71 2 75 15 72 1 76 1 73 1 77 1 74 1 78 3 75 1 79 3 76 1 80 4 77 1 81 6 78 1 82 7 79 1 83 12 80 1 84 12 81 1 85 13 82 1 86 13 83 1 87 14 84 1 88 14 85 1 89 15 86 1 90 15 87 1 91 16 88 1 92 17 89 1 93 17 90 1 94 19 91 1 95 19 92 1 96 20 93 1 97 20 94 1 98 22 95 1 99 23 96 1 100 25 97 1 101 26 98 1 102 28 99 1 103 28 100 1 104 32 101 1 105 32 102 1 106 35 103 1 107 35 104 1 108 37 105 1 109 39 106 1 110 39 107 1 111 40 108 1 112 40 109 1 113 42 110 1 114 42 111 1 115 44 112 1 116 46 113 1 117 47 114 1 118 47 115 1 119 48 116 1 120 50 117 1 121 51 118 1 122 52 119 1 123 53 120 1 124 54 121 1 125 56 122 1 126 57 123 1 127 57 124 1 128 60 125 1 129 61 126 1 130 63 127 1 131 63 128 1 132 64 129 1 133 66 130 1 134 67 131 1 135 68 132 1 136 69 133 1 137 70 134 1 138 70 135 1 139 70 136 1 140 72 137 1 141 72 138 1 142 72 139 1