5954
  -OEChem-04252406363D

 30 33  0     0  0  0  0  0  0999 V2000
    0.3554    0.0774    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -1.2790    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -0.6366   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059   -0.6730    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    1.0519    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -1.6168   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -2.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -1.9979    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    1.7042   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855   -0.4046    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    1.7069    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828   -0.9759   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    1.9576   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938    1.3568    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    2.1103    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -2.6681   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -3.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -2.8214    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    2.5713   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075   -1.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    2.7619    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -2.0188   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    2.9817   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303    1.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553    2.1311    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140   -0.2590   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5954

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
6 1 2 3 6 9 10 rings
6 1 2 4 5 7 8 rings
6 3 6 11 12 15 16 rings
6 4 5 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000174200000001

> <PUBCHEM_MMFF94_ENERGY>
62.9908

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.37

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17257653318591806427
10608611 8 18337107878343399789
10616163 171 18339926016840053743
10646746 165 18410013238700986020
10967382 1 18410573976772578084
11471102 20 18411416185462714118
12107183 9 17691971458102245465
12236239 1 17846498119597803621
12592029 89 18408041797283486114
12644460 14 18260831440925443698
13140716 1 18337383933287596066
13380535 76 18409167731455173058
13583140 156 16805589413198852665
138480 1 17834395618448372294
14415576 193 18410014333901783348
14790565 3 18264215866929377236
15196674 1 18410855455833226982
15219456 202 18409169891865693539
15375358 24 18333452045093807411
15442244 35 18123470475348193738
15536298 74 18341896259898219078
16945 1 18266740181900431078
17492 89 18411699859669331023
18186145 218 18270970054661491500
200 152 18059852870346815113
20510252 161 18343305859807025041
20645477 70 18271526403229268582
21267235 1 18411146822135762895
21524375 3 18410292536139943962
221490 88 18337681827434142875
22854114 111 18408323276396641646
23227448 37 18341611572322966095
23366157 5 18041564620391175858
23402539 116 18343294903023478636
23402655 69 18344144782604313357
23558518 356 17684926195840092352
23559900 14 18269834212190565466
25 1 18409727361588557726
2748010 2 18337680822643559870
3004659 81 18261965051406605254
335352 9 18410573942803379670
34934 24 18410851049729680727
350125 39 18409166585136676940
3545911 37 18410014333912456125
4214541 1 18410855447496792289
4340502 62 17168147828161729163
474 4 17968099762974982828
495365 180 17417804098000345152
4990 188 17988933262258949964
5104073 3 18408886222002388035
543358 83 18268997487867289336
58051976 378 18413387614043045365
6138700 20 18338803287352441582
6333272 397 18409449202094367632
633830 44 18341894077965110398
69090 78 18413105086736050031
7364860 26 18341614755162913374
77779 3 18411139130007337953
7808743 9 17978505661802111440
8272917 22 18270686359223683695
9709674 26 18411143532307125119

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
8.99
2.26
0.62
2.18
0.32
0
-3.13
0
-0.74
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.554

> <PUBCHEM_SHAPE_VOLUME>
173.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$