15567
  -OEChem-10101916423D

 26 27  0     0  0  0  0  0  0999 V2000
    0.0142    1.3277    0.2865 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    1.6746    1.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    2.6207   -0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    0.3460    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.2969    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -0.3197    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -0.8150    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767    0.2370   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    0.6098   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -1.0944    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -1.6248    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -0.5378   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -0.2001   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -1.2035   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -1.3173   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -0.2530    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -1.0610    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    0.7507   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    1.4756   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296   -1.6141    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.4940    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.6234   -2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    0.0389   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552    2.1681    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013   -1.8072   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -1.9478   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 24  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15567

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.25
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
2 -0.77
20 0.15
21 0.15
22 0.15
23 0.15
24 0.5
25 0.15
26 0.15
3 -0.7
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 6 8 10 12 14 rings
6 5 7 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00003CCF00000001

> <PUBCHEM_MMFF94_ENERGY>
21.5911

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14779531397281092567
10618630 7 18202567241780339446
11127187 94 17967811635326130167
11578080 2 18201706345424586536
11640471 11 11674869039517360627
12077114 3 12967137073008642547
12251169 10 13614519675240822247
12491281 212 12396306967058860612
12553582 1 18412268328285767546
12707595 3 18341608247944289167
12892183 10 14261352453045528966
13296908 3 18343293769146889389
13705890 14 17894348886923664566
15276787 5 14117524220297993622
15375462 189 18201164333520147794
15906896 17 17979360759208853217
16945 1 18261959668514623704
17834072 14 18041543781425672544
18186145 218 15864073148026302664
18522851 268 17240769509607508343
19107657 9 11097855159671646702
19765921 60 11458413657419871469
200 152 18187647981588337262
20361792 2 18272646861544142941
20645477 70 18269826674649139887
20671657 53 18259985951006724886
20711985 344 18194109729504199049
20871999 31 17822285765299587895
21524375 3 8357960204313475920
21713013 43 17821451282971462671
21731516 1 18201999932223843081
22169311 14 14189582922432384631
22802520 49 17167861967511614893
23402539 116 18340774758602312086
23419403 2 14656439824551799323
23559900 14 18041544859594241666
3082319 5 17022899029969039199
3323516 105 17895761819262751323
4028521 119 14779541284000389111
449060 23 18130238076997098294
465052 167 18199196251358371519
5262128 65 16732711548905378438
81228 2 18056194670190999984
83771 10 18343869921834955907
94968 8 18337390551394602343

> <PUBCHEM_SHAPE_MULTIPOLES>
300.8
6.58
1.82
1.43
0.15
0.73
0.12
-3.79
-1.9
0.41
0.31
-0.46
0.17
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.205

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$