@MOLECULE DB06696 82 84 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3998 -0.5535 -2.6140 O.2 1 noname -0.2864 2 C1 -0.4877 -0.5603 -1.7554 C.2 1 noname 0.0534 3 N1 0.0216 0.6649 -1.4492 N.3 1 noname -0.0668 4 C2 -0.0722 -1.8180 -1.0666 C.3 1 noname 0.1284 5 C3 1.0583 1.0585 -0.5446 C.3 1 noname 0.0447 6 O2 -1.0679 -2.1208 -0.1072 O.3 1 noname -0.3837 7 C4 0.2347 -3.1199 -1.8503 C.3 1 noname -0.0060 8 C5 1.9032 2.2314 -1.1314 C.3 1 noname 0.1051 9 C6 0.4987 1.1823 0.9021 C.3 1 noname -0.0168 10 C7 1.0068 -3.0639 -3.1802 C.3 1 noname -0.0047 11 O3 3.3073 1.8655 -1.3528 O.3 1 noname -0.3421 12 C8 1.9027 3.5311 -0.2317 C.3 1 noname 0.1097 13 C9 -0.0533 2.5841 1.2203 C.3 1 noname 0.0350 14 N2 1.1622 -4.4173 -3.7108 N.3 1 noname -0.3303 15 C10 3.6526 1.2197 -2.6301 C.3 1 noname 0.1858 16 O4 1.9355 4.7337 -0.9775 O.3 1 noname -0.3874 17 C11 1.0218 3.6961 1.0680 C.3 1 noname 0.1044 18 N3 -1.2965 2.8112 0.4901 N.3 1 noname -0.3253 19 O5 5.0360 1.6029 -3.0581 O.3 1 noname -0.3414 20 C12 3.4945 -0.3393 -2.6193 C.3 1 noname 0.1226 21 O6 1.8240 3.5629 2.2788 O.3 1 noname -0.3432 22 C13 5.8859 0.7092 -3.8856 C.3 1 noname 0.1113 23 O7 2.6604 -0.8283 -1.6116 O.3 1 noname -0.3860 24 C14 4.8407 -1.0366 -2.3261 C.3 1 noname 0.0644 25 C15 2.5485 4.7653 2.6580 C.3 1 noname 0.1732 26 C16 5.8692 -0.7828 -3.4556 C.3 1 noname 0.1004 27 C17 5.5983 0.7487 -5.4027 C.3 1 noname 0.0722 28 N4 4.6268 -2.4821 -2.1821 N.3 1 noname -0.3231 29 O8 2.3721 4.8921 4.1250 O.3 1 noname -0.3463 30 C18 4.0739 4.7492 2.2028 C.3 1 noname 0.0560 31 O9 7.1347 -1.2244 -2.9822 O.3 1 noname -0.3885 32 O10 5.8038 2.0668 -5.8892 O.3 1 noname -0.3934 33 C19 3.4707 5.2733 5.0228 C.3 1 noname 0.0731 34 N5 4.4276 4.1364 0.9424 N.3 1 noname -0.3234 35 C20 4.9597 4.0633 3.2676 C.3 1 noname -0.0305 36 C21 4.9054 4.8548 4.6003 C.3 1 noname -0.0237 37 C22 3.5369 6.7770 5.3140 C.3 1 noname 0.0190 38 N6 2.2904 7.2063 5.9460 N.3 1 noname -0.3280 39 H1 -0.4407 1.3937 -1.9737 H 1 noname 0.1315 40 H2 0.8785 -1.5192 -0.6250 H 1 noname 0.0698 41 H3 1.7550 0.2213 -0.5031 H 1 noname 0.0498 42 H4 -0.7061 -2.0107 0.7751 H 1 noname 0.2111 43 H5 0.8839 -3.6921 -1.1876 H 1 noname 0.0311 44 H6 -0.7446 -3.5114 -2.1255 H 1 noname 0.0311 45 H7 1.4694 2.4172 -2.1140 H 1 noname 0.0649 46 H8 -0.3559 0.5079 0.9560 H 1 noname 0.0300 47 H9 1.3484 1.0397 1.5698 H 1 noname 0.0300 48 H10 0.3864 -2.5304 -3.9004 H 1 noname 0.0426 49 H11 2.0149 -2.7111 -2.9625 H 1 noname 0.0426 50 H12 2.9091 3.4506 0.1790 H 1 noname 0.0656 51 H13 -0.3848 2.6382 2.2573 H 1 noname 0.0491 52 H14 0.3470 -4.9846 -3.8941 H 1 noname 0.1184 53 H15 2.0849 -4.7849 -3.8941 H 1 noname 0.1184 54 H16 2.9366 1.6509 -3.3298 H 1 noname 0.0951 55 H17 1.9560 5.4823 -0.3768 H 1 noname 0.2106 56 H18 0.5905 4.6962 1.0230 H 1 noname 0.0649 57 H19 -1.5695 3.7502 0.2375 H 1 noname 0.1187 58 H20 -1.8838 2.0293 0.2375 H 1 noname 0.1187 59 H21 3.0079 -0.6101 -3.5563 H 1 noname 0.0671 60 H22 6.8475 1.1746 -3.6692 H 1 noname 0.0656 61 H23 2.6713 -1.7881 -1.6248 H 1 noname 0.2107 62 H24 5.2349 -0.6700 -1.3783 H 1 noname 0.0519 63 H25 2.0649 5.6105 2.1682 H 1 noname 0.0939 64 H26 5.6772 -1.3856 -4.3432 H 1 noname 0.0646 65 H27 6.3456 0.1361 -5.9070 H 1 noname 0.0591 66 H28 4.5375 0.5485 -5.5535 H 1 noname 0.0591 67 H29 3.6879 -2.8512 -2.1325 H 1 noname 0.1188 68 H30 5.4184 -3.1074 -2.1325 H 1 noname 0.1188 69 H31 4.3064 5.7929 1.9914 H 1 noname 0.0515 70 H32 7.1350 -1.2245 -2.0222 H 1 noname 0.2106 71 H33 5.8979 2.6703 -5.1485 H 1 noname 0.2101 72 H34 3.1361 4.6877 5.8790 H 1 noname 0.0617 73 H35 3.7091 3.9223 0.2657 H 1 noname 0.1188 74 H36 5.3934 3.9223 0.7384 H 1 noname 0.1188 75 H37 4.5117 3.0891 3.4638 H 1 noname 0.0285 76 H38 5.9861 4.1283 2.9067 H 1 noname 0.0285 77 H39 5.4449 5.7839 4.4162 H 1 noname 0.0294 78 H40 5.2535 4.1656 5.3696 H 1 noname 0.0294 79 H41 4.3191 6.9346 6.0566 H 1 noname 0.0452 80 H42 3.5816 7.2962 4.3567 H 1 noname 0.0452 81 H43 2.1447 8.1816 6.1644 H 1 noname 0.1185 82 H44 1.5750 6.5276 6.1644 H 1 noname 0.1185 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 15 11 1 15 12 16 1 16 12 17 1 17 13 18 1 18 13 17 1 19 15 19 1 20 15 20 1 21 17 21 1 22 19 22 1 23 20 23 1 24 20 24 1 25 25 21 1 26 22 26 1 27 22 27 1 28 24 28 1 29 24 26 1 30 25 29 1 31 25 30 1 32 26 31 1 33 27 32 1 34 29 33 1 35 30 34 1 36 30 35 1 37 33 36 1 38 33 37 1 39 35 36 1 40 37 38 1 41 3 39 1 42 4 40 1 43 5 41 1 44 6 42 1 45 7 43 1 46 7 44 1 47 8 45 1 48 9 46 1 49 9 47 1 50 10 48 1 51 10 49 1 52 12 50 1 53 13 51 1 54 14 52 1 55 14 53 1 56 15 54 1 57 16 55 1 58 17 56 1 59 18 57 1 60 18 58 1 61 20 59 1 62 22 60 1 63 23 61 1 64 24 62 1 65 25 63 1 66 26 64 1 67 27 65 1 68 27 66 1 69 28 67 1 70 28 68 1 71 30 69 1 72 31 70 1 73 32 71 1 74 33 72 1 75 34 73 1 76 34 74 1 77 35 75 1 78 35 76 1 79 36 77 1 80 36 78 1 81 37 79 1 82 37 80 1 83 38 81 1 84 38 82 1 @SUBSTRUCTURE 1 noname 1