- 17.108 25 25
- Ethyl Sulphonamide .dat file Single molecule
- 1 2 2 3 3 4 4 5 4 6
- 4 11 7 8 8 9 8 13 9 10
- 10 11 11 12 12 13 1 14 1 15
- 1 16 2 17 2 18 3 19 7 20
- 7 21 9 22 10 23 12 24 13 25
- 6 5.174075 5.365369 1.431309 1 -0.1027
- 6 6.072873 4.240043 0.916358 1 -0.0294
- 7 7.394732 4.785283 0.557562 6 -0.2518
- 16 8.635511 3.939991 -0.025040 12 0.3431
- 8 9.054147 2.977788 0.946559 24 -0.2967
- 8 8.211637 3.467216 -1.305702 24 -0.2967
- 7 12.948618 8.040955 -0.755854 9 -0.4858
- 6 11.953015 7.085698 -0.588874 3 0.0308
- 6 12.013495 6.195314 0.490887 3 -0.1143
- 6 11.014913 5.235558 0.659448 3 -0.0558
- 6 9.969060 5.162641 -0.265184 3 0.0517
- 6 9.893267 6.056779 -1.337239 3 -0.0558
- 6 10.891344 7.018459 -1.499877 3 -0.1143
- 1 5.076356 6.142603 0.658441 15 0.0446
- 1 4.177268 4.972602 1.684346 15 0.0446
- 1 5.626095 5.813052 2.329762 15 0.0446
- 1 5.614141 3.780468 0.026497 15 0.0594
- 1 6.200126 3.469066 1.693782 15 0.0594
- 1 7.245604 5.545198 -0.132344 15 0.2085
- 1 13.716685 8.084759 -0.117600 15 0.2750
- 1 12.916490 8.671922 -1.530247 15 0.2750
- 1 12.837487 6.256589 1.191972 15 0.0917
- 1 11.042926 4.540131 1.492011 15 0.0915
- 1 9.067078 5.988972 -2.036067 15 0.0915
- 1 10.852288 7.714190 -2.329762 15 0.0917
- 1 0.0000 0 0.0000
0.000 75 75
Ethyl Sulphonanide Concatenated .rng file 3 molecules
1 2 2 3 3 4 4 5 4 6
4 11 7 8 8 9 8 13 9 10
10 11 11 12 12 13 1 14 1 15
1 16 2 17 2 18 3 19 7 20
7 21 9 22 10 23 12 24 13 25
26 27 27 28 28 29 29 30 29 31
29 36 32 33 33 34 33 38 34 35
35 36 36 37 37 38 26 39 26 40
26 41 27 42 27 43 28 44 32 45
32 46 34 47 35 48 37 49 38 50
51 52 52 53 53 54 54 55 54 56
54 61 57 58 58 59 58 63 59 60
60 61 61 62 62 63 51 64 51 65
51 66 52 67 52 68 53 69 57 70
57 71 59 72 60 73 62 74 63 75
6 1.755270 -2.693263 3.138135 1 -0.1027
6 1.657045 -4.165503 2.734104 1 -0.0294
7 2.053730 -4.358194 1.326462 6 -0.2518
16 1.223081 -3.905784 0.025085 12 0.3431
8 1.988181 -4.378780 -1.084525 24 -0.2967
8 -0.108791 -4.401785 0.184503 24 -0.2967
7 1.214892 2.087910 -0.004271 9 -0.4858
6 1.214808 0.697950 -0.000162 3 0.0308
6 0.000000 0.000000 0.000000 3 -0.1143
6 -0.002450 -1.395131 -0.000288 3 -0.0558
6 1.215000 -2.082141 0.000000 3 0.0517
6 2.431914 -1.395151 -0.001107 3 -0.0558
6 2.429527 0.000000 0.000000 3 -0.1143
1 1.003183 -2.104910 2.592092 15 0.0446
1 2.757160 -2.309234 2.894130 15 0.0446
1 1.576702 -2.583898 4.218551 15 0.0446
1 2.327501 -4.761912 3.373106 15 0.0594
1 0.624833 -4.526764 2.870323 15 0.0594
1 2.214025 -5.372131 1.169188 15 0.2085
1 2.077837 2.591482 -0.024336 15 0.2750
1 0.351630 2.591051 -0.019987 15 0.2750
1 -0.934321 0.548623 -0.001118 15 0.0917
1 -0.932945 -1.953089 0.002226 15 0.0915
1 3.361944 -1.952727 -0.001198 15 0.0915
1 3.363573 0.549091 -0.001314 15 0.0917
6 1.722036 -2.648655 3.135408 1 -0.1027
6 1.644684 -4.129457 2.757983 1 -0.0294
7 2.045665 -4.342306 1.354278 6 -0.2518
16 1.222494 -3.905814 0.042720 12 0.3431
8 1.995422 -4.389559 -1.056676 24 -0.2967
8 -0.109997 -4.401030 0.198269 24 -0.2967
7 1.214645 2.088367 0.002665 9 -0.4858
6 1.214648 0.698180 0.001671 3 0.0308
6 0.000000 0.000000 0.000000 3 -0.1143
6 -0.002883 -1.395253 -0.001007 3 -0.0558
6 1.214355 -2.082348 0.000000 3 0.0517
6 2.431287 -1.395143 -0.001996 3 -0.0558
6 2.429254 0.000000 0.000000 3 -0.1143
1 0.955740 -2.082546 2.585885 15 0.0446
1 2.715194 -2.252718 2.875437 15 0.0446
1 1.551086 -2.522399 4.215296 15 0.0446
1 2.322552 -4.704866 3.408424 15 0.0594
1 0.617540 -4.502176 2.901459 15 0.0594
1 2.209034 -5.357721 1.211837 15 0.2085
1 0.351592 2.592099 -0.010430 15 0.2750
1 2.077936 2.591634 -0.010368 15 0.2750
1 -0.934036 0.549039 0.001356 15 0.0917
1 -0.933573 -1.952846 0.003106 15 0.0915
1 3.361515 -1.952938 0.000300 15 0.0915
1 3.363429 0.548943 0.000136 15 0.0917
6 1.762270 -2.695039 -3.118190 1 -0.1027
6 1.726839 -4.172131 -2.721042 1 -0.0294
7 2.088156 -4.356413 -1.302505 6 -0.2518
16 1.222242 -3.905443 -0.023799 12 0.3431
8 -0.105298 -4.401024 -0.216754 24 -0.2967
8 1.958051 -4.377010 1.106094 24 -0.2967
7 1.214485 2.087663 0.002206 9 -0.4858
6 1.214697 0.697675 -0.000652 3 0.0308
6 0.000000 0.000000 0.000000 3 -0.1143
6 -0.002894 -1.395064 0.000957 3 -0.0558
6 1.214373 -2.082023 0.000000 3 0.0517
6 2.431406 -1.395044 0.002284 3 -0.0558
6 2.429375 0.000000 0.000000 3 -0.1143
1 2.734893 -2.261519 -2.841223 15 0.0446
1 0.963495 -2.148608 -2.595675 15 0.0446
1 1.613155 -2.590535 -4.203585 15 0.0446
1 0.718101 -4.582709 -2.890863 15 0.0594
1 2.445653 -4.731330 -3.341217 15 0.0594
1 2.253664 -5.368199 -1.137617 15 0.2085
1 0.351286 2.590672 0.020777 15 0.2750
1 2.077247 2.591392 0.016621 15 0.2750
1 -0.934014 0.549184 -0.000271 15 0.0917
1 -0.933519 -1.952760 -0.001340 15 0.0915
1 3.361596 -1.952947 0.002539 15 0.0915
1 3.363554 0.549103 0.000714 15 0.0917
1 0.0000 0 0.0000
-19.428 25 25
Ethyl Sulphonamide Multi-file .bst 3 molecules
1 2 2 3 3 4 4 5 4 6
4 11 7 8 8 9 8 13 9 10
10 11 11 12 12 13 1 14 1 15
1 16 2 17 2 18 3 19 7 20
7 21 9 22 10 23 12 24 13 25
6 47.178066 -22.127901 -2.812580 1 -0.1027
6 48.256279 -22.520077 -3.823231 1 -0.0294
7 47.840748 -22.062634 -5.160309 6 -0.2518
16 48.605156 -22.390133 -6.534805 12 0.3431
8 47.778088 -21.864685 -7.573696 24 -0.2967
8 49.932877 -21.876696 -6.402149 24 -0.2967
7 48.713051 -28.359447 -7.047777 9 -0.4858
6 48.692608 -26.975473 -6.919397 3 0.0308
6 49.838337 -26.229383 -7.224855 3 -0.1143
6 49.818123 -24.839520 -7.104154 3 -0.0558
6 48.650597 -24.207401 -6.667534 3 0.0517
6 47.498882 -24.941460 -6.371706 3 -0.0558
6 47.523605 -26.331034 -6.494387 3 -0.1143
1 46.221378 -22.590645 -3.098621 15 0.0446
1 47.058052 -21.034044 -2.806255 15 0.0446
1 47.459557 -22.467558 -1.803984 15 0.0446
1 49.219547 -22.052975 -3.562091 15 0.0594
1 48.383568 -23.614445 -3.834228 15 0.0594
1 47.735161 -21.029160 -5.161795 15 0.2085
1 47.892971 -28.895422 -6.851704 15 0.2750
1 49.538696 -28.822618 -7.367764 15 0.2750
1 50.735893 -26.736593 -7.558612 15 0.0917
1 50.693672 -24.244377 -7.341045 15 0.0915
1 46.600101 -24.424969 -6.052493 15 0.0915
1 46.640697 -26.916964 -6.268313 15 0.0917
1 -19.4275 0 0.0000
-19.427 25 25
1 2 2 3 3 4 4 5 4 6
4 11 7 8 8 9 8 13 9 10
10 11 11 12 12 13 1 14 1 15
1 16 2 17 2 18 3 19 7 20
7 21 9 22 10 23 12 24 13 25
6 50.041599 -21.426216 -10.111742 1 -0.1027
6 48.980061 -22.026979 -9.189857 1 -0.0294
7 49.386497 -21.803041 -7.792066 6 -0.2518
16 48.636700 -22.393259 -6.499821 12 0.3431
8 49.450264 -22.033735 -5.382501 24 -0.2967
8 47.292828 -21.907076 -6.543503 24 -0.2967
7 48.716724 -28.359653 -7.059770 9 -0.4858
6 48.694366 -26.975044 -6.937896 3 0.0308
6 47.526722 -26.331251 -6.508197 3 -0.1143
6 47.503361 -24.942034 -6.379432 3 -0.0558
6 48.649422 -24.205597 -6.692148 3 0.0517
6 49.822975 -24.839539 -7.109629 3 -0.0558
6 49.841938 -26.229034 -7.236470 3 -0.1143
1 51.014088 -21.900118 -9.909109 15 0.0446
1 50.125046 -20.344938 -9.924410 15 0.0446
1 49.768871 -21.591902 -11.165289 15 0.0446
1 48.000984 -21.552450 -9.364581 15 0.0594
1 48.888599 -23.109426 -9.374021 15 0.0594
1 49.460194 -20.783777 -7.605650 15 0.2085
1 47.905315 -28.897648 -6.833588 15 0.2750
1 49.551796 -28.826664 -7.348073 15 0.2750
1 46.646118 -26.917292 -6.272978 15 0.0917
1 46.610088 -24.426235 -6.043690 15 0.0915
1 50.704563 -24.246973 -7.328628 15 0.0915
1 50.742371 -26.737688 -7.559713 15 0.0917
2 -19.4272 0 0.0000
-19.426 25 25
1 2 2 3 3 4 4 5 4 6
4 11 7 8 8 9 8 13 9 10
10 11 11 12 12 13 1 14 1 15
1 16 2 17 2 18 3 19 7 20
7 21 9 22 10 23 12 24 13 25
6 50.042191 -21.419317 -10.115895 1 -0.1027
6 48.979694 -22.018654 -9.194206 1 -0.0294
7 49.387287 -21.799061 -7.795970 6 -0.2518
16 48.639767 -22.395914 -6.505451 12 0.3431
8 49.460667 -22.057072 -5.387054 24 -0.2967
8 47.300102 -21.897640 -6.538319 24 -0.2967
7 48.655632 -28.351934 -7.166181 9 -0.4858
6 48.650349 -26.970249 -7.013713 3 0.0308
6 49.806660 -26.232088 -7.298191 3 -0.1143
6 49.802605 -24.845060 -7.146987 3 -0.0558
6 48.635571 -24.206045 -6.719561 3 0.0517
6 47.481430 -24.934925 -6.419352 3 -0.0558
6 47.489635 -26.321838 -6.572178 3 -0.1143
1 51.014606 -21.892391 -9.911310 15 0.0446
1 50.124462 -20.337801 -9.929975 15 0.0446
1 49.770287 -21.586889 -11.169344 15 0.0446
1 48.001816 -21.541542 -9.368446 15 0.0594
1 48.885082 -23.100645 -9.380745 15 0.0594
1 49.462189 -20.780756 -7.605737 15 0.2085
1 49.481918 -28.821989 -7.474207 15 0.2750
1 47.834675 -28.883757 -6.961203 15 0.2750
1 50.701313 -26.744799 -7.631786 15 0.0917
1 50.689968 -24.257933 -7.357541 15 0.0915
1 46.592743 -24.415157 -6.076864 15 0.0915
1 46.602337 -26.902418 -6.349186 15 0.0917
3 -19.4261 0 0.0000
-19.427 25 25
- The file format is identical for all variations of file:
- Line 1 Any real number(e.g. energy), number of atoms, number of bonds... delta,natoms,nnobs (f10.3,2i10)
- Line 2 Any alphaneumeric up to 72 characters... ititle (72a1)
- Line 3 Bonds as pairs - atom1 linked to atom2... ip(i),iq(i),i=1,nnobs (10I8)
- Line n atomic number,coordinates,type,charge... nat(i),x(i),y(i),z(i),ityp(i),chge(i),i=1,natoms(i6,3f15.6,i6,f12.4)
- Line last (2*any integer, any real)... idum1.dum1,idum2,dum2 (2(i5,f15.4)
