File: Sotorasib_atrop2.cxsmi.expected.sdf

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rdkit 202503.1-5
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     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.415000 2.305900 0.000000 0
M  V30 2 C 1.418300 1.480800 0.000000 0
M  V30 3 C 2.162400 1.051200 0.000000 0
M  V30 4 C 2.878600 1.461000 0.000000 0
M  V30 5 C 2.881600 2.285800 0.000000 0
M  V30 6 O 2.168800 2.701100 0.000000 0
M  V30 7 C 3.597800 2.695600 0.000000 0
M  V30 8 C 4.310600 2.280400 0.000000 0
M  V30 9 C 4.307400 1.455400 0.000000 0
M  V30 10 C 3.591300 1.045700 0.000000 0
M  V30 11 F 3.588200 0.220700 0.000000 0
M  V30 12 N 2.155800 0.191800 0.000000 0
M  V30 13 C 1.405000 -0.226000 0.000000 0
M  V30 14 N 1.405000 -1.051100 0.000000 0
M  V30 15 C 2.119600 -1.463600 0.000000 0
M  V30 16 C 2.834100 -1.051100 0.000000 0
M  V30 17 C 3.364300 -0.419000 0.000000 0
M  V30 18 C 4.176800 -0.562200 0.000000 0
M  V30 19 C 3.082100 0.356000 0.000000 0
M  V30 20 N 3.548400 -1.463600 0.000000 0
M  V30 21 C 3.548400 -2.288600 0.000000 0
M  V30 22 C 2.834000 -2.701100 0.000000 0
M  V30 23 C 2.119600 -2.288600 0.000000 0
M  V30 24 C 1.405000 -2.701100 0.000000 0
M  V30 25 C 0.690700 -1.463600 0.000000 0
M  V30 26 O 0.690700 -2.288600 0.000000 0
M  V30 27 N -0.023700 -1.051100 0.000000 0
M  V30 28 C -0.023700 -0.226100 0.000000 0
M  V30 29 N -0.738200 0.186200 0.000000 0
M  V30 30 C -1.452500 -0.226100 0.000000 0
M  V30 31 C -1.452500 -1.051100 0.000000 0
M  V30 32 C -2.167100 0.186200 0.000000 0
M  V30 33 N -2.167100 1.011200 0.000000 0
M  V30 34 C -2.881500 1.423600 0.000000 0
M  V30 35 O -2.881500 2.248700 0.000000 0
M  V30 36 C -3.596000 1.011200 0.000000 0
M  V30 37 C -4.310600 1.423600 0.000000 0
M  V30 38 C -1.452500 1.423700 0.000000 0
M  V30 39 C -0.738000 1.011300 0.000000 0
M  V30 40 C 0.690700 0.186300 0.000000 0
M  V30 41 C 0.677300 1.045500 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 11
M  V30 11 1 3 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 16 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 14 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 2 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31 CFG=3
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 2 36 37
M  V30 37 1 33 38
M  V30 38 1 38 39
M  V30 39 1 28 40
M  V30 40 2 40 41
M  V30 41 1 41 2
M  V30 42 1 10 4
M  V30 43 1 40 13
M  V30 44 1 15 23 CFG=3
M  V30 45 1 39 29
M  V30 END BOND
M  V30 END CTAB
M  END