Doodle3D-Slicer/three.js-master/examples/models/molecules/cocaine.pdb

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2015-06-12 15:58:26 +02:00
COMPND
REMARK 1 PDB to MMOD atom-numbering translation table; the mmod numbers
REMARK 1 pertain to the .dat file from which this file was created,
REMARK 1 not to one created from this file:
REMARK 1 PDB: 1 2 3 4 5 6 7 8 9
REMARK 1 MMOD: 1 2 3 4 5 6 7 8 19 /
REMARK 1 PDB: 10 11 12 13 14 15 16 17 18
REMARK 1 MMOD: 23 24 25 26 30 31 32 33 34 /
REMARK 1 PDB: 19 20 21 22 23 24 25 26 27
REMARK 1 MMOD: 35 36 37 38 9 10 11 12 13 /
REMARK 1 PDB: 28 29 30 31 32 33 34 35 36
REMARK 1 MMOD: 14 15 16 17 18 20 21 22 27 /
REMARK 1 PDB: 37 38 39 40 41 42 43
REMARK 1 MMOD: 28 29 39 40 41 42 43 /
HETATM 1 C01 UNK 0 -0.579 -1.681 0.616 0.00 0.00 0
HETATM 2 C02 UNK 0 -1.566 0.560 -0.170 0.04 0.04 0
HETATM 3 C03 UNK 0 -1.162 1.032 1.249 0.01 0.01 0
HETATM 4 C04 UNK 0 -2.199 0.552 2.293 0.00 0.00 0
HETATM 5 C05 UNK 0 -1.649 -0.811 2.760 0.00 0.00 0
HETATM 6 C06 UNK 0 -0.340 -0.968 1.960 0.01 0.01 0
HETATM 7 N07 UNK 0 0.044 0.417 1.782 0.19 0.19 0
HETATM 8 C08 UNK 0 -1.653 -0.989 -0.246 0.07 0.07 0
HETATM 9 C19 UNK 0 1.272 0.616 1.044 0.01 0.01 0
HETATM 10 C23 UNK 0 -0.901 1.274 -1.354 0.38 0.38 0
HETATM 11 O24 UNK 0 -0.195 2.368 -0.946 0.59 0.59 0
HETATM 12 O25 UNK 0 -1.037 0.929 -2.512 -0.45 -0.45 0
HETATM 13 C26 UNK 0 0.440 3.093 -1.986 0.07 0.07 0
HETATM 14 O30 UNK 0 -1.609 -1.430 -1.593 0.59 0.59 0
HETATM 15 C31 UNK 0 -1.789 -2.754 -1.882 0.42 0.42 0
HETATM 16 O32 UNK 0 -2.125 -3.580 -1.053 -0.45 -0.45 0
HETATM 17 C33 UNK 0 -1.523 -3.209 -3.279 0.00 0.00 0
HETATM 18 C34 UNK 0 -0.997 -2.329 -4.230 0.00 0.00 0
HETATM 19 C35 UNK 0 -0.765 -2.755 -5.540 0.00 0.00 0
HETATM 20 C36 UNK 0 -1.059 -4.064 -5.914 0.00 0.00 0
HETATM 21 C37 UNK 0 -1.581 -4.946 -4.971 0.00 0.00 0
HETATM 22 C38 UNK 0 -1.813 -4.523 -3.662 0.00 0.00 0
HETATM 23 H09 UNK 0 -0.884 -2.728 0.852 0.00 0.00 0
HETATM 24 H10 UNK 0 0.374 -1.778 0.044 0.00 0.00 0
HETATM 25 H11 UNK 0 -2.605 0.931 -0.328 0.00 0.00 0
HETATM 26 H12 UNK 0 -1.090 2.146 1.298 0.00 0.00 0
HETATM 27 H13 UNK 0 -2.229 1.262 3.154 0.00 0.00 0
HETATM 28 H14 UNK 0 -3.233 0.480 1.883 0.00 0.00 0
HETATM 29 H15 UNK 0 -1.434 -0.778 3.855 0.00 0.00 0
HETATM 30 H16 UNK 0 -2.361 -1.651 2.584 0.00 0.00 0
HETATM 31 H17 UNK 0 0.429 -1.522 2.552 0.00 0.00 0
HETATM 32 H18 UNK 0 -2.651 -1.286 0.167 0.00 0.00 0
HETATM 33 H20 UNK 0 1.203 0.272 -0.011 0.00 0.00 0
HETATM 34 H21 UNK 0 1.546 1.695 1.056 0.00 0.00 0
HETATM 35 H22 UNK 0 2.105 0.067 1.538 0.00 0.00 0
HETATM 36 H27 UNK 0 1.178 3.787 -1.521 0.00 0.00 0
HETATM 37 H28 UNK 0 0.992 2.401 -2.667 0.00 0.00 0
HETATM 38 H29 UNK 0 -0.320 3.686 -2.550 0.00 0.00 0
HETATM 39 H39 UNK 0 -0.751 -1.289 -3.968 0.00 0.00 0
HETATM 40 H40 UNK 0 -0.350 -2.053 -6.284 0.00 0.00 0
HETATM 41 H41 UNK 0 -0.880 -4.399 -6.951 0.00 0.00 0
HETATM 42 H42 UNK 0 -1.815 -5.985 -5.264 0.00 0.00 0
HETATM 43 H43 UNK 0 -2.228 -5.248 -2.942 0.00 0.00 0
CONECT 1 6 8 23 24
CONECT 2 3 8 25 10
CONECT 3 2 4 7 26
CONECT 4 3 5 27 28
CONECT 5 4 6 29 30
CONECT 6 5 1 7 31
CONECT 7 6 3 9
CONECT 8 2 1 32 14
CONECT 9 7 33 34 35
CONECT 10 11 2
CONECT 10 12
CONECT 10 12
CONECT 11 10 13
CONECT 12 10
CONECT 12 10
CONECT 13 11 36 37 38
CONECT 14 8 15
CONECT 15 14 17
CONECT 15 16
CONECT 15 16
CONECT 16 15
CONECT 16 15
CONECT 17 22 15
CONECT 17 18
CONECT 17 18
CONECT 18 19 39
CONECT 18 17
CONECT 18 17
CONECT 19 18 40
CONECT 19 20
CONECT 19 20
CONECT 20 21 41
CONECT 20 19
CONECT 20 19
CONECT 21 20 42
CONECT 21 22
CONECT 21 22
CONECT 22 17 43
CONECT 22 21
CONECT 22 21
CONECT 23 1
CONECT 24 1
CONECT 25 2
CONECT 26 3
CONECT 27 4
CONECT 28 4
CONECT 29 5
CONECT 30 5
CONECT 31 6
CONECT 32 8
CONECT 33 9
CONECT 34 9
CONECT 35 9
CONECT 36 13
CONECT 37 13
CONECT 38 13
CONECT 39 18
CONECT 40 19
CONECT 41 20
CONECT 42 21
CONECT 43 22
END