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ref
RDKit 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C -1.243631 -1.056161 0.012000 0
M V30 2 C -2.484202 -0.539894 -0.306757 0
M V30 3 C -2.794438 0.793168 -0.108146 0
M V30 4 C -1.787925 1.596812 0.433091 0
M V30 5 N -0.571003 1.079472 0.743255 0
M V30 6 C -0.270575 -0.217935 0.549419 0
M V30 7 C 1.052234 -0.806392 0.880565 0
M V30 8 C 2.005463 -0.723537 -0.301576 0
M V30 9 C 2.215991 0.705977 -0.696919 0
M V30 10 H -1.040984 -2.099314 -0.157577 0
M V30 11 H -3.278069 -1.167168 -0.732104 0
M V30 12 H -3.767439 1.211397 -0.355050 0
M V30 13 H -2.013491 2.654386 0.597951 0
M V30 14 H 0.946668 -1.847615 1.199110 0
M V30 15 H 1.527663 -0.268265 1.740520 0
M V30 16 H 2.965394 -1.162120 0.010096 0
M V30 17 H 1.579697 -1.299175 -1.152527 0
M V30 18 H 1.276250 1.227295 -0.932445 0
M V30 19 H 2.773214 1.193331 0.150198 0
M V30 20 H 2.909182 0.725741 -1.573103 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 2 3
M V30 3 2 3 4
M V30 4 1 4 5
M V30 5 2 5 6
M V30 6 1 6 7
M V30 7 1 7 8
M V30 8 1 8 9
M V30 9 1 6 1
M V30 10 1 1 10
M V30 11 1 2 11
M V30 12 1 3 12
M V30 13 1 4 13
M V30 14 1 7 14
M V30 15 1 7 15
M V30 16 1 8 16
M V30 17 1 8 17
M V30 18 1 9 18
M V30 19 1 9 19
M V30 20 1 9 20
M V30 END BOND
M V30 END CTAB
M END
$$$$
prb
RDKit 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.309632 -0.572843 -0.290631 0
M V30 2 C -1.554814 -0.141033 0.148348 0
M V30 3 C -2.633169 -1.122608 0.369224 0
M V30 4 C -1.738823 1.207246 0.364168 0
M V30 5 C -0.717149 2.120087 0.152894 0
M V30 6 N 0.488305 1.679942 -0.274679 0
M V30 7 C 0.699665 0.360415 -0.495647 0
M V30 8 C 2.027105 -0.141403 -0.968505 0
M V30 9 C 2.806988 -0.435730 0.319076 0
M V30 10 H -0.121517 -1.623149 -0.472715 0
M V30 11 H -2.575226 -1.932547 -0.406057 0
M V30 12 H -3.623083 -0.655015 0.416635 0
M V30 13 H -2.433528 -1.639935 1.352035 0
M V30 14 H -2.708923 1.581110 0.710578 0
M V30 15 H -0.886527 3.191467 0.331607 0
M V30 16 H 1.899404 -1.033381 -1.581815 0
M V30 17 H 2.568267 0.699915 -1.463488 0
M V30 18 H 2.092539 -1.007350 0.945729 0
M V30 19 H 3.060811 0.528814 0.798600 0
M V30 20 H 3.659309 -1.064002 0.044643 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 2 4 5
M V30 5 1 5 6
M V30 6 2 6 7
M V30 7 1 7 8
M V30 8 1 8 9
M V30 9 1 7 1
M V30 10 1 1 10
M V30 11 1 3 11
M V30 12 1 3 12
M V30 13 1 3 13
M V30 14 1 4 14
M V30 15 1 5 15
M V30 16 1 8 16
M V30 17 1 8 17
M V30 18 1 9 18
M V30 19 1 9 19
M V30 20 1 9 20
M V30 END BOND
M V30 END CTAB
M END
$$$$
|
