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ARM Club 3
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BenzoFuran
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1996-05-20
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7KB
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124 lines
2-AMINO-3-CYANO-4,7-DIPHENYL-5-HYDROXY-BENZOFURAN ETHANOL SOLVATE (DPQ+)
15.979 14.168 8.462 0.0 -.05197 0.0
0.0 1 0 0 0.0 0 1 0 0.0 0 0 1
0.0 -1 0 0 0.0 0 -1 0 0.0 0 0 -1
0.5 -1 0 0 0.5 0 1 0 0.5 0 0 -1
1 0.5 1 0 0 0.5 0 -1 0 0.5 0 0 1
0.0 0.0
.03 7
0.5 0.5 0.5
.03 7
N1 0.925000 1.000000 0.721009 0.167771 0.843227 0.0
0.002209 0.005228 0.015595-0.000699-0.002024-0.000371
C2 0.665000 1.000000 0.658137 0.134785 0.799335 0.0
0.001921 0.003409 0.012452-0.000309-0.001463-0.000518
C3 0.665000 1.000000 0.581950 0.091665 0.753475 0.0
0.001836 0.002808 0.012313-0.000070-0.001507 0.000558
C4 0.665000 1.000000 0.560585 0.001451 0.799633 0.0
0.002204 0.003172 0.012999 0.000101-0.001916 0.001057
O5 0.575000 1.000000 0.481996-0.020702 0.748797 0.0
0.002087 0.002620 0.013405-0.000148-0.001523 0.001010
C6 0.665000 1.000000 0.449206 0.057588 0.668869 0.0
0.001728 0.002630 0.011949-0.000290-0.000918 0.000372
C7 0.665000 1.000000 0.509489 0.128869 0.664810 0.0
0.001700 0.002539 0.010886-0.000124-0.000882-0.000050
C8 0.665000 1.000000 0.491284 0.213910 0.585148 0.0
0.001720 0.002531 0.010716-0.000117-0.000718 0.000030
C9 0.665000 1.000000 0.410341 0.220861 0.512167 0.0
0.001665 0.002821 0.012466 0.000160-0.000749 0.000746
C10 0.665000 1.000000 0.351213 0.149103 0.521337 0.0
0.001636 0.002952 0.013095-0.000127-0.000999 0.000539
C11 0.665000 1.000000 0.368556 0.064145 0.601305 0.0
0.001645 0.002697 0.011154-0.000232-0.000672 0.000050
C12 0.665000 1.000000 0.304743-0.010594 0.611954 0.0
0.001688 0.003161 0.010823-0.000197-0.000173-0.000674
C13 0.665000 1.000000 0.245331-0.024495 0.487273 0.0
0.002368 0.004066 0.012978-0.000778-0.001533 0.000248
C14 0.665000 1.000000 0.184308-0.093527 0.496636 0.0
0.002553 0.005121 0.016310-0.001308-0.001125-0.000106
C15 0.665000 1.000000 0.180457-0.149615 0.630297 0.0
0.002715 0.004763 0.016296-0.001485 0.000500-0.000644
C16 0.665000 1.000000 0.239706-0.136638 0.754225 0.0
0.003293 0.004727 0.013813-0.001324 0.000894 0.000537
C17 0.665000 1.000000 0.301239-0.068162 0.744962 0.0
0.002741 0.004194 0.010132-0.000819 0.000043-0.000056
C18 0.665000 1.000000 0.552664 0.291450 0.574691 0.0
0.001825 0.002576 0.011680-0.000250-0.000456-0.000017
C19 0.665000 1.000000 0.533931 0.382358 0.625265 0.0
0.002835 0.002643 0.016148-0.000037-0.000451-0.000819
C20 0.665000 1.000000 0.590710 0.455637 0.609478 0.0
0.003659 0.002966 0.021110-0.000646-0.001479-0.000128
C21 0.665000 1.000000 0.666527 0.439044 0.542807 0.0
0.003086 0.004095 0.023238-0.001328-0.000955 0.001043
C22 0.665000 1.000000 0.686299 0.348575 0.492743 0.0
0.002695 0.004689 0.024517-0.000977 0.001404-0.000180
C23 0.665000 1.000000 0.629750 0.274879 0.510076 0.0
0.002212 0.003564 0.017755-0.000399 0.000649-0.000637
N24 0.925000 1.000000 0.602463-0.064691 0.882668 0.0
0.003216 0.003984 0.019860-0.000098-0.003481 0.002531
O25 0.575000 1.000000 0.392176 0.300812 0.427003 0.0
0.002028 0.002919 0.017943 0.000071-0.001665 0.002318
H10 -0.375000 1.000000 0.289610 0.160524 0.464727 0.0
0.002285 0.005360 0.022903-0.000104-0.002768 0.002510
H13 -0.375000 1.000000 0.247732 0.018059 0.381366 0.0
0.005307 0.007696 0.016196-0.001908-0.002619 0.002724
H14 -0.375000 1.000000 0.139304-0.103306 0.398387 0.0
0.005136 0.009044 0.025651-0.002938-0.004750-0.000147
H15 -0.375000 1.000000 0.132872-0.203516 0.636371 0.0
0.004642 0.008211 0.027540-0.003347 0.000396-0.000854
H16 -0.375000 1.000000 0.238056-0.181255 0.857893 0.0
0.007204 0.008346 0.018868-0.003049 0.000723 0.004332
H17 -0.375000 1.000000 0.346440-0.058879 0.842678 0.0
0.004739 0.008308 0.014844-0.002013-0.002076 0.002082
H19 -0.375000 1.000000 0.473832 0.395687 0.672731 0.0
0.004567 0.004931 0.032250 0.000059 0.002177-0.002397
H20 -0.375000 1.000000 0.575115 0.525874 0.645704 0.0
0.007655 0.003727 0.038368-0.000638 0.000064-0.002684
H21 -0.375000 1.000000 0.708918 0.497287 0.525162 0.0
0.004886 0.005744 0.041582-0.002459 0.000533 0.001713
H22 -0.375000 1.000000 0.745359 0.334636 0.440506 0.0
0.004063 0.009355 0.048322-0.001658 0.005950-0.001626
H23 -0.375000 1.000000 0.645248 0.204470 0.471189 0.0
0.004089 0.004527 0.032088 0.000400 0.003010-0.002487
H24A -0.375000 1.000000 0.577810-0.130590 0.886168 0.0
0.004891 0.004113 0.024816 0.000598-0.002479 0.003317
H24B -0.375000 1.000000 0.663322-0.056692 0.903912 0.0
0.003658 0.007417 0.037114-0.000152-0.006097 0.005968
H25 -0.375000 1.000000 0.332342 0.303594 0.394658 0.0
0.002687 0.004553 0.019453 0.000388-0.001856 0.001619
C26 0.665000 1.000000 0.562804 0.375215 0.098782 0.0
0.007237 0.010887 0.038988-0.004072-0.001082 0.005941
C27 0.665000 1.000000 0.545180 0.272913 0.085162 0.0
0.004598 0.008542 0.027524 0.000708 0.001727-0.002077
O28 0.576000 1.000000 0.465623 0.249886 0.131689 0.0
0.005002 0.004742 0.023139 0.000140 0.000749 0.001599
H26A -0.375000 1.000000 0.624349 0.388991 0.062457 0.0
0.010722 0.023621 0.098840-0.008690 0.010858 0.006178
H26B -0.375000 1.000000 0.559742 0.398475 0.211704 0.0
0.014827 0.010480 0.052138-0.004148-0.001285-0.005899
H26C -0.375000 1.000000 0.519800 0.414657 0.031865 0.0
0.014091 0.010826 0.070450-0.001190-0.004394 0.014864
H27A -0.375000 1.000000 0.546747 0.250417-0.037274 0.0
0.012583 0.021469 0.039110-0.001885 0.011898-0.012888
H27B -0.375000 1.000000 0.590839 0.234400 0.157291 0.0
0.007908 0.012023 0.067048 0.004267-0.006674 0.001684
H28 -0.375000 1.000000 0.455818 0.274367 0.227479 0.0
0.007088 0.006594 0.024869 0.000930 0.003300 0.002359
1
201
301 8.0 6.0 15 1.0
401 355501 -4155501
506
604 1.2
2 1001
3 50 3 50 1 .50 1.5 .04
714 .07 .03
2 812
2 3 27 3 27 1 .50 1.5 .04 .07 .10 .07 .20 1
3 27 28 41 1 .50 1.5 .04 .06 .10 .06 .17 0
3 902 1155501 4.5 0.8 .10
2-AMINO-3-CYANO-4,7-DIPHENYL-5-HYDROXY-BENZOFURAN
202
-1