5243996 -OEChem-04262417193D 45 47 0 0 0 0 0 0 0999 V2000 5.9024 0.0393 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 -1.0325 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -2.9193 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2620 0.2825 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 0.2778 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 1.1502 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 -1.6751 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 -0.7547 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 0.6530 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 1.5327 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1473 -1.0889 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 -1.6723 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 1.9604 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 1.9596 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8811 -2.3618 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -1.1756 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 -1.8449 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 2.8149 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 2.8141 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 -0.9425 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 3.2417 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4572 -2.0666 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 0.1939 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9886 -0.1979 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 -1.5743 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9097 0.6861 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4212 1.7003 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 1.6358 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 1.6344 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9639 -2.2009 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 -2.9517 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -2.9504 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -2.4691 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 -2.4679 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 3.1467 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 3.1454 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 -2.6898 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2921 -3.1404 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 0.9390 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 3.9057 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5988 -2.2678 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0150 1.7658 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0095 2.1543 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0110 2.1486 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4970 1.9047 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 12 2 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 20 2 0 0 0 0 6 9 2 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 26 2 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 5243996 > 1 > 1 74 14 95 21 113 90 78 60 75 105 112 111 11 52 9 97 45 79 33 94 57 40 31 91 5 23 29 26 51 56 36 110 58 85 13 67 103 61 19 46 114 8 44 96 43 106 32 101 72 34 115 20 41 42 66 71 24 59 83 16 68 49 107 69 30 35 98 25 64 63 6 4 93 65 73 82 88 28 37 84 108 2 104 100 76 99 87 54 77 109 27 50 53 22 55 38 7 17 48 80 47 89 39 15 3 86 70 81 92 10 12 62 102 18 > 37 1 -0.02 10 0.05 11 -0.04 12 0.81 13 -0.15 14 -0.15 15 0.18 16 0.12 17 0.34 18 -0.15 19 -0.15 2 -0.43 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 28 0.15 29 0.15 3 -0.57 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.41 7 -0.55 8 -0.09 9 0.23 > 8 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 1 6 8 9 11 rings 6 10 13 14 18 19 21 rings 6 16 22 23 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0050045C00000001 > 74.5746 > 40.598 > 10074138 170 15736801073793010907 10688039 33 18113616755604623412 11421498 54 13407060479832739708 11545043 162 17241055421807513251 11595378 159 15864334823799884821 12166972 35 18341614853799331953 12838862 33 18340470249721488560 13402501 40 18335137592076572541 14117953 113 18201721695679504238 14170010 4 18411698802953512073 14341114 176 18410015459441781627 14464042 87 18131075913167973072 14790565 3 17472139948369644540 15183329 4 18341615906192822537 15420108 30 17626926919326578970 15927050 60 17838054072270833884 1601671 61 18411417328113821442 16087824 20 18338518538851099965 17844677 252 18338524144374031115 18335252 114 18340759374161125469 18681886 176 18272644688301792955 20642791 178 17970918984082470316 21133410 127 17680980014502741365 21279426 13 18409727322633178541 21298829 104 18342179960048206673 21315763 129 18411419549028989255 21344244 181 12613032735256010400 21521721 280 7997677719024018022 21774942 28 16988011475414283153 22224240 67 9583509907044735478 22289505 5 18411135835762108310 23559900 14 18339073887112665123 24893992 56 18187083949941461267 249057 3 18412825777103643935 3004659 81 18260548918583256730 3103668 31 17972035842841185748 335352 9 18410856563992987447 338550 245 18264208178736638871 350125 39 18409449185284101413 4073 2 18041003985193311371 4144715 1 18336839662279508867 46194498 28 17604147137657419380 508706 21 17896020132050671029 513532 50 17988656237184850044 57724786 102 17532096166754376541 58260988 393 15068608393164792052 59755656 215 18410855443476092797 6443956 14 18411420652492705804 8509985 295 18409165545321892796 > 516.34 16.65 3.5 0.83 21.9 1.27 0 -3.78 0 -2.21 0 -0.37 0.56 -0.01 > 1117.871 > 283.7 > 2 5 10 $$$$