6431475
  DSViewer          3D                             0

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.4053   -0.5615    0.2035 O   0  0  0  0  0  0  0  0  0  1
   -2.0042    0.2344    1.3689 O   0  0  0  0  0  0  0  0  0  2
   -0.6446    0.0068   -0.5967 C   0  0  2  0  0  0  0  0  0  3
    1.5338    0.3384    0.2043 C   0  0  1  0  0  0  0  0  0  4
   -0.3381    1.4889   -0.6998 C   0  0  0  0  0  0  0  0  0  5
    1.1718    1.4794   -0.7495 C   0  0  0  0  0  0  0  0  0  6
   -1.9898   -0.2901    0.0366 C   0  0  0  0  0  0  0  0  0  7
    1.7296    0.8280    1.6401 C   0  0  0  0  0  0  0  0  0  8
   -2.2471   -1.7985    0.1155 C   0  0  0  0  0  0  0  0  0  9
   -3.1218    0.3986   -0.7309 C   0  0  0  0  0  0  0  0  0 10
    2.7478   -0.4095   -0.2507 C   0  0  0  0  0  0  0  0  0 11
    2.7574   -1.7149   -0.5412 C   0  0  0  0  0  0  0  0  0 12
   -0.5768   -0.4536   -1.5912 H   0  0  0  0  0  0  0  0  0 13
   -0.6680    2.0450    0.1849 H   0  0  0  0  0  0  0  0  0 14
   -0.7838    1.9576   -1.5820 H   0  0  0  0  0  0  0  0  0 15
    1.4938    1.2567   -1.7754 H   0  0  0  0  0  0  0  0  0 16
    1.6129    2.4412   -0.4690 H   0  0  0  0  0  0  0  0  0 17
    1.9209   -0.0120    2.3189 H   0  0  0  0  0  0  0  0  0 18
    2.5657    1.5314    1.7189 H   0  0  0  0  0  0  0  0  0 19
    0.8274    1.3230    2.0168 H   0  0  0  0  0  0  0  0  0 20
   -3.2185   -2.0059    0.5791 H   0  0  0  0  0  0  0  0  0 21
   -2.2337   -2.2610   -0.8767 H   0  0  0  0  0  0  0  0  0 22
   -1.4990   -2.2957    0.7430 H   0  0  0  0  0  0  0  0  0 23
   -3.0481    1.4900   -0.6726 H   0  0  0  0  0  0  0  0  0 24
   -4.0960    0.1435   -0.2968 H   0  0  0  0  0  0  0  0  0 25
   -3.1316    0.1017   -1.7848 H   0  0  0  0  0  0  0  0  0 26
    3.6764    0.1484   -0.3455 H   0  0  0  0  0  0  0  0  0 27
   -2.8702    0.0331    1.7628 H   0  0  0  0  0  0  0  0  0 28
    3.6799   -2.1870   -0.8641 H   0  0  0  0  0  0  0  0  0 29
    1.8809   -2.3478   -0.4717 H   0  0  0  0  0  0  0  0  0 30
  1  3  1  0  0  0
  1  4  1  0  0  0
  2  7  1  0  0  0
  2 28  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6431475

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 -0.3
2 -0.68
27 0.15
28 0.4
29 0.15
3 0.28
30 0.15
4 0.42
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
3 7 9 10 hydrophobe
5 1 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006222F300000001

> <PUBCHEM_MMFF94_ENERGY>
31.116

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17604155834870844820
11769659 78 18130498699797057551
12423570 1 15951592860727313208
12932764 1 17560524031089131965
13839132 238 9511461143221937938
14128692 85 18337404785264075846
14648413 74 18260833755759984429
16945 1 18339371772732106700
17841504 4 17561078099076624034
17990270 104 18188208835170268422
20082192 1 18189333631434020249
20201158 50 18340768131093591854
20281407 28 18410294666723343166
20711983 138 18338794520374085363
20711985 344 17605546648439853644
20715346 28 18340480166315314435
207724 885 18336559226225194129
21061003 4 17559661846965415010
21524375 3 16959294747835498260
232386 152 17096063836832741656
23552423 10 18114183085259235607
2748010 2 18188769569084114887
29004967 10 18334296482950961152
3248919 1 18337662126640176021
369184 2 17275099570093942283
5084963 1 18340771528285693467
7364860 26 18193842762937544356
74978 22 18335140907902166301
8030462 33 17846222197491684197
81228 2 17970060050400033916

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.46
1.66
1.16
0.78
0.35
0.44
1.43
-0.24
-0.3
-0.28
-0.17
-0.3
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.178

> <PUBCHEM_SHAPE_VOLUME>
142.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
