home *** CD-ROM | disk | FTP | other *** search
Text File | 1992-02-27 | 12.7 KB | 543 lines | [TEXT/MOLE] |
- ; Stick colour
- 2(0.700000, 0.700000, 0.700000)
- ; Model
- BS
- ; Definitions
- C = 22.257322, 8.902929(0.500000, 0.500000, 0.500000)
- H = 13.354393, 5.341757(1.000000, 1.000000, 1.000000)
- N = 22.257322, 8.902929(0.000000, 0.000000, 1.000000)
- O = 20.773500, 8.309400(1.000000, 0.000000, 0.000000)
- P = 31.160250, 10.980279(0.850000, 0.850000, 0.000000)
- ; Instances
- H1 : -138.862603 -128.351447 16.297695
- O2 : -127.680717 -123.036757 23.355972
- C3 : -124.097136 -135.066305 40.135792
- H4 : -137.057558 -134.703502 49.802330
- H5 : -121.636437 -150.288887 35.241051
- C6 : -105.836259 -127.875743 51.637830
- H7 : -103.618765 -137.781137 64.261578
- O8 : -88.886345 -128.712299 39.158847
- C9 : -78.773325 -110.329817 40.366160
- H10 : -68.634858 -110.643106 52.992339
- N11 : -68.084402 -106.453414 21.589279
- C12 : -75.578458 -106.064709 2.673988
- H13 : -91.187065 -107.734099 -0.550681
- N14 : -62.236268 -103.898873 -11.158446
- C15 : -44.501958 -102.572980 -0.672399
- C16 : -24.594898 -100.490844 -7.581492
- O17 : -18.778798 -98.995815 -24.792488
- N18 : -10.747982 -100.649587 7.682500
- H19 : 3.756751 -99.733365 3.380258
- C20 : -15.549453 -102.309874 27.450721
- N21 : -1.046946 -101.697083 40.761738
- H22 : 13.279417 -99.834455 36.608907
- H23 : -4.808776 -101.576775 55.250624
- N24 : -34.128377 -104.170099 34.072595
- C25 : -47.912614 -104.213988 19.353525
- C26 : -107.974689 -106.441273 59.073715
- H27 : -123.373651 -101.446700 58.803575
- C28 : -95.103338 -95.182863 44.264802
- H29 : -103.654640 -92.268102 30.855340
- H30 : -89.397421 -81.306980 50.239447
- O31 : -100.292287 -105.563605 78.609565
- P32 : -101.623181 -85.800091 92.050066
- O33 : -113.912397 -71.060536 81.396534
- O34 : -107.039101 -91.898075 112.412942
- O35 : -78.974855 -78.190490 92.164372
- C36 : -64.361330 -88.580510 103.094410
- H37 : -68.391749 -88.666150 118.780852
- H38 : -63.612640 -103.875362 97.848497
- C39 : -43.739802 -79.207572 100.981155
- H40 : -33.398255 -88.250600 109.562410
- O41 : -37.682504 -79.420707 80.781544
- C42 : -30.821280 -60.230912 75.703020
- H43 : -15.137746 -58.977128 79.539484
- N44 : -34.076434 -56.493638 54.312585
- C45 : -51.769731 -55.824108 44.306858
- H46 : -65.943776 -56.938801 51.669818
- N47 : -50.061387 -53.818185 25.165570
- C48 : -29.653391 -53.083390 22.144352
- C49 : -18.541516 -51.707024 4.191207
- O50 : -24.954474 -50.801055 -12.826978
- N51 : 1.792614 -52.238147 7.220135
- H52 : 10.427424 -52.127145 -5.241800
- C53 : 10.543533 -53.360956 25.598684
- N54 : 30.218062 -53.157075 26.588489
- H55 : 38.670424 -52.168784 14.178409
- H56 : 36.670519 -53.837318 40.071082
- N57 : 0.286075 -54.532159 42.560540
- C58 : -19.720411 -54.568980 39.881931
- C59 : -42.736961 -57.674472 108.425736
- H60 : -55.347229 -53.828136 117.832608
- C61 : -42.879773 -46.306421 88.856268
- H62 : -58.181812 -45.237738 83.746597
- H63 : -36.431764 -31.581628 90.072896
- O64 : -24.662794 -55.462691 118.944738
- P65 : -18.256220 -35.177061 129.911210
- O66 : -33.696543 -19.963577 126.460668
- O67 : -12.018810 -40.119278 150.365098
- O68 : 1.106626 -29.145949 117.342788
- C69 : 18.362368 -41.109604 118.085471
- H70 : 24.511060 -40.959254 133.057331
- H71 : 14.514717 -56.346761 114.220814
- C72 : 34.116456 -33.878667 103.384733
- H73 : 46.410969 -44.417222 103.747178
- O74 : 25.972639 -33.591956 83.964025
- C75 : 29.919615 -14.965343 75.107000
- H76 : 44.294980 -15.927777 67.749308
- N77 : 13.363775 -9.821760 61.362574
- C78 : -5.827216 -9.554622 68.125511
- H79 : -8.630725 -12.044150 83.714718
- C80 : -21.319444 -6.464111 55.743806
- H81 : -36.219610 -6.378519 61.666094
- C82 : -16.820157 -3.816453 35.191632
- N83 : -31.504671 -1.738543 22.245530
- H84 : -45.752216 -2.205498 26.683636
- H85 : -28.250411 -0.369450 7.641184
- N86 : 1.815394 -4.227167 28.402426
- C87 : 17.249434 -6.950342 41.230453
- O88 : 34.231516 -6.816773 34.637057
- C89 : 41.951286 -13.049535 108.228157
- H90 : 37.678638 -8.483218 123.181384
- C91 : 31.771503 -0.426833 92.418727
- H92 : 17.326637 4.033912 98.142624
- H93 : 40.376401 12.632846 88.493694
- O94 : 62.903240 -13.290871 106.282013
- P95 : 76.619048 5.289428 112.585711
- O96 : 65.587410 17.540264 127.062348
- O97 : 96.512404 -2.435050 117.716555
- O98 : 78.336120 17.430311 92.111101
- C99 : 90.265184 10.174328 76.434635
- H100 : 105.836142 10.602634 80.826793
- H101 : 86.161235 -5.123574 73.124753
- C102 : 87.456261 22.582227 57.609816
- H103 : 96.713283 16.226679 45.945662
- O104 : 67.376837 21.627373 51.332733
- C105 : 62.731342 40.106281 42.693547
- H106 : 70.019378 41.043206 28.278672
- N107 : 40.757301 42.521897 41.334215
- C108 : 29.337831 43.083578 58.157335
- H109 : 36.337665 42.265720 72.527016
- C110 : 9.338524 44.362523 57.254461
- H111 : 0.876575 44.769344 70.849886
- C112 : 0.626229 45.256232 37.928490
- N113 : -18.995692 46.131374 36.332248
- H114 : -27.582978 46.652883 48.531390
- H115 : -25.178218 46.110944 22.639675
- N116 : 11.526326 44.032705 21.397388
- C117 : 31.716478 42.622550 22.703463
- O118 : 41.397265 41.329283 7.299615
- C119 : 92.893931 44.590621 60.244221
- H120 : 98.421309 47.548159 75.189585
- C121 : 72.979643 54.830704 56.599919
- H122 : 65.528708 56.009062 70.877072
- H123 : 74.594501 69.531032 50.145912
- O124 : 107.313942 49.907385 45.851811
- P125 : 118.882384 70.866334 46.549577
- O126 : 111.120762 82.594472 63.401610
- O127 : 140.417167 66.789304 45.055543
- O128 : 111.706421 81.218048 26.256389
- O501 : -88.225632 89.770101 -102.706569
- P502 : -91.351223 68.930023 -114.038014
- O503 : -103.833087 55.803692 -101.663869
- O504 : -97.068376 73.190279 -134.800081
- O505 : -69.070311 60.357255 -113.919501
- C506 : -54.241001 69.050283 -125.983899
- H507 : -57.438883 66.051281 -141.563740
- H508 : -54.177913 85.070535 -123.696191
- C509 : -33.496437 61.201620 -120.848049
- H510 : -22.814310 69.388110 -129.848002
- O511 : -29.560285 64.757165 -100.443902
- C512 : -24.588143 46.531747 -91.271253
- H513 : -8.524667 44.612071 -91.869099
- N514 : -31.767213 46.283083 -70.526048
- C515 : -50.894721 48.077891 -63.841538
- H516 : -63.425781 49.573536 -73.702727
- N517 : -52.625516 47.998049 -44.560844
- C518 : -33.165599 45.786523 -37.926087
- C519 : -25.443546 44.610102 -18.252351
- O520 : -34.737076 44.761242 -2.556532
- N521 : -4.912297 43.208994 -17.720738
- H522 : 1.383600 42.691149 -3.935908
- C523 : 6.884143 42.664847 -34.346352
- N524 : 26.371188 41.066049 -31.902267
- H525 : 35.040879 40.534144 -44.077176
- H526 : 32.557025 40.593045 -18.214569
- N527 : -0.159856 43.429992 -52.849788
- C528 : -20.279416 44.977485 -53.691899
- C529 : -30.936569 38.893686 -124.676565
- H530 : -41.620690 33.317921 -135.502143
- C531 : -34.370921 30.518084 -103.942888
- H532 : -50.273064 29.745374 -101.159897
- H533 : -27.757945 15.950960 -101.860920
- O534 : -11.174940 35.734676 -131.186139
- P535 : -3.719434 14.917732 -140.292879
- O536 : -19.068716 -0.347893 -136.712186
- O537 : 3.563257 18.543893 -160.668414
- O538 : 15.006729 9.830968 -126.399582
- C539 : 32.839414 20.809731 -127.780379
- H540 : 39.062714 19.272406 -142.643351
- H541 : 29.711576 36.457411 -125.041154
- C542 : 48.269140 13.732310 -112.544300
- H543 : 61.329286 23.172879 -113.992175
- O544 : 40.310482 15.727215 -93.101021
- C545 : 39.784704 -3.198391 -83.949493
- H546 : 53.232224 -5.022259 -75.110525
- N547 : 21.852738 -4.966115 -71.346969
- C548 : 2.357625 -4.925278 -77.157774
- H549 : -2.122752 -4.538864 -92.530013
- N550 : -10.327999 -5.540514 -62.566884
- C551 : 1.597623 -5.737699 -45.710322
- C552 : -3.653412 -5.506241 -25.191784
- O553 : -20.333517 -4.594445 -17.932071
- N554 : 12.674858 -5.733140 -12.680188
- H555 : 9.656216 -5.261116 2.167137
- C556 : 32.000766 -6.020675 -19.183801
- N557 : 46.403904 -6.540291 -5.720825
- H558 : 60.581367 -6.774965 -10.457835
- H559 : 43.334451 -6.368170 9.007087
- N560 : 37.136280 -6.020616 -38.374262
- C561 : 21.313773 -5.616932 -50.912637
- C562 : 54.301912 -8.056441 -115.348901
- H563 : 52.157157 -13.008098 -130.613950
- C564 : 40.178559 -18.223077 -100.929401
- H565 : 25.669580 -19.758220 -107.872285
- H566 : 45.523145 -32.724401 -96.568364
- O567 : 74.439017 -10.272686 -109.538041
- P568 : 86.428758 -30.912826 -111.873025
- O569 : 73.120119 -45.819660 -120.956588
- O570 : 105.877075 -26.578692 -121.080652
- O571 : 90.191158 -37.463694 -89.207768
- C572 : 104.446497 -27.587276 -77.324243
- H573 : 119.148601 -29.232176 -83.896114
- H574 : 100.779673 -11.832327 -76.640328
- C575 : 104.876900 -35.865594 -56.089823
- H576 : 115.441672 -27.055628 -47.568704
- O577 : 85.677115 -33.818196 -47.606491
- C578 : 79.077906 -52.592384 -40.969201
- H579 : 83.961328 -54.462411 -25.641470
- N580 : 57.094359 -53.975265 -43.108006
- C581 : 48.557271 -53.885961 -61.557685
- H582 : 57.890290 -53.216509 -74.518939
- C583 : 28.644086 -54.584683 -63.974364
- H584 : 22.510273 -54.511214 -78.782686
- C585 : 16.832188 -54.966487 -46.403199
- N586 : -2.774217 -55.139350 -48.047495
- H587 : -11.251033 -55.360097 -35.661108
- H588 : -9.317826 -53.783102 -61.411662
- N589 : 24.950541 -54.700146 -28.285032
- C590 : 45.119549 -54.233614 -26.220082
- O591 : 52.201541 -54.489537 -9.417334
- C592 : 110.790228 -57.876531 -55.003671
- H593 : 118.956713 -62.603435 -68.175579
- C594 : 90.478361 -67.685303 -53.594369
- H595 : 84.758200 -69.077242 -68.611752
- H596 : 91.187004 -82.308301 -46.931180
- O597 : 122.389671 -60.998576 -37.692960
- P598 : 131.967025 -82.240829 -32.028022
- O599 : 126.415047 -97.001538 -47.292118
- O600 : 153.068573 -79.278468 -26.821010
- O601 : 120.150504 -87.765496 -12.031715
- C602 : 123.275708 -76.707705 5.544294
- H603 : 138.474403 -78.715040 10.702671
- H604 : 120.792311 -60.988099 2.570224
- C605 : 108.788747 -83.276004 21.780855
- H606 : 111.099209 -73.890082 34.777530
- O607 : 89.169784 -80.717823 14.636322
- C608 : 78.359461 -98.397214 17.801006
- H609 : 72.167644 -97.692561 32.735778
- N610 : 62.969808 -100.531331 2.102257
- C611 : 68.357636 -101.475599 -17.488177
- H612 : 83.925871 -101.239592 -21.273961
- C613 : 54.673743 -102.666842 -32.123009
- H614 : 59.541439 -103.428986 -47.376962
- C615 : 34.295716 -102.607736 -26.246359
- N616 : 20.267671 -103.127077 -40.067710
- H617 : 5.903655 -101.906830 -35.809022
- H618 : 23.846956 -103.312794 -54.563559
- N619 : 28.880105 -101.714492 -7.155748
- C620 : 42.963734 -100.574103 7.342680
- O621 : 37.700472 -99.981269 24.786871
- C622 : 111.264811 -105.145286 27.602361
- H623 : 125.392160 -111.337795 22.660528
- C624 : 93.739578 -115.128594 17.452386
- H625 : 98.242231 -119.048014 2.439718
- H626 : 88.658748 -128.297104 25.347001
- O627 : 109.380859 -107.448021 48.349251
- H628 : 109.859809 -121.343993 51.453412
- ; Bonds
- H1, O2
- O2, C3
- C3, H4
- C3, H5
- C3, C6
- C6, H7
- C6, O8
- C6, C26
- C26, H27
- C26, O31
- C26, C28
- C28, H29
- C28, H30
- C28, C9
- C9, H10
- C9, O8
- C9, N11
- N11, C12
- N11, C25
- C12, H13
- C12, N14
- N14, C15
- C15, C25
- C15, C16
- C16, O17
- C16, N18
- N18, H19
- N18, C20
- C20, N21
- N21, H22
- N21, H23
- C20, N24
- N24, C25
- P32, O33
- P32, O34
- P32, O31
- P32, O35
- O35, C36
- C36, H37
- C36, H38
- C36, C39
- C39, H40
- C39, O41
- C39, C59
- C59, H60
- C59, O64
- C59, C61
- C61, H62
- C61, H63
- C61, C42
- C42, H43
- C42, O41
- C42, N44
- N44, C45
- N44, C58
- C45, H46
- C45, N47
- N47, C48
- C48, C58
- C48, C49
- C49, O50
- C49, N51
- N51, H52
- N51, C53
- C53, N54
- N54, H55
- N54, H56
- C53, N57
- N57, C58
- P65, O66
- P65, O67
- P65, O64
- P65, O68
- O68, C69
- C69, H70
- C69, H71
- C69, C72
- C72, H73
- C72, O74
- C72, C89
- C89, H90
- C89, O94
- C89, C91
- C91, H92
- C91, H93
- C91, C75
- C75, H76
- C75, O74
- C75, N77
- N77, C78
- C78, H79
- C78, C80
- C80, H81
- C80, C82
- C82, N83
- N83, H84
- N83, H85
- C82, N86
- N86, C87
- C87, O88
- C87, N77
- P95, O94
- P95, O96
- P95, O97
- P95, O98
- O98, C99
- C99, H100
- C99, H101
- C99, C102
- C102, H103
- C102, O104
- C102, C119
- C119, H120
- C119, O124
- C119, C121
- C121, H122
- C121, H123
- C121, C105
- C105, H106
- C105, O104
- C105, N107
- N107, C108
- C108, H109
- C108, C110
- C110, H111
- C110, C112
- C112, N113
- N113, H114
- N113, H115
- C112, N116
- N116, C117
- C117, O118
- C117, N107
- P125, O124
- P125, O128
- P125, O126
- P125, O127
- P502, O503
- P502, O501
- P502, O504
- P502, O505
- O505, C506
- C506, H507
- C506, H508
- C506, C509
- C509, H510
- C509, O511
- C509, C529
- C529, H530
- C529, O534
- C529, C531
- C531, H532
- C531, H533
- C531, C512
- C512, H513
- C512, O511
- C512, N514
- N514, C515
- N514, C528
- C515, H516
- C515, N517
- N517, C518
- C518, C528
- C518, C519
- C519, O520
- C519, N521
- N521, H522
- N521, C523
- C523, N524
- N524, H525
- N524, H526
- C523, N527
- N527, C528
- P535, O536
- P535, O537
- P535, O534
- P535, O538
- O538, C539
- C539, H540
- C539, H541
- C539, C542
- C542, H543
- C542, O544
- C542, C562
- C562, H563
- C562, O567
- C562, C564
- C564, H565
- C564, H566
- C564, C545
- C545, H546
- C545, O544
- C545, N547
- N547, C548
- N547, C561
- C548, H549
- C548, N550
- N550, C551
- C551, C561
- C551, C552
- C552, O553
- C552, N554
- N554, H555
- N554, C556
- C556, N557
- N557, H558
- N557, H559
- C556, N560
- N560, C561
- P568, O569
- P568, O570
- P568, O567
- P568, O571
- O571, C572
- C572, H573
- C572, H574
- C572, C575
- C575, H576
- C575, O577
- C575, C592
- C592, H593
- C592, O597
- C592, C594
- C594, H595
- C594, H596
- C594, C578
- C578, H579
- C578, O577
- C578, N580
- N580, C581
- C581, H582
- C581, C583
- C583, H584
- C583, C585
- C585, N586
- N586, H587
- N586, H588
- C585, N589
- N589, C590
- C590, O591
- C590, N580
- P598, O597
- P598, O599
- P598, O600
- P598, O601
- O601, C602
- C602, H603
- C602, H604
- C602, C605
- C605, H606
- C605, O607
- C605, C622
- C622, H623
- C622, O627
- C622, C624
- C624, H625
- C624, H626
- C624, C608
- C608, H609
- C608, O607
- C608, N610
- N610, C611
- C611, H612
- C611, C613
- C613, H614
- C613, C615
- C615, N616
- N616, H617
- N616, H618
- C615, N619
- N619, C620
- C620, O621
- C620, N610
- H628, O627
-