123069
  -OEChem-04252409393D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.0262   -3.2712   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -0.0937   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -0.1308    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.7876   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.7449    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825    0.0008    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    1.2234   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197    0.2949   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546   -0.0793    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    0.6070    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    1.8890   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    0.9014   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    1.2376    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    1.0575    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -2.1041   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -1.7662    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -0.3465    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    1.7595   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    0.1760   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -0.5850    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084    0.7289    2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    2.9140   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    1.2520   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096    1.7560    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553    1.5297    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123069

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.49
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.42
16 0.15
17 0.15
18 0.15
19 0.15
2 0.03
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.03
4 0.01
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 2 5 7 9 11 13 rings
6 3 6 8 10 12 14 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>
0001E0BD00000001

> <PUBCHEM_MMFF94_ENERGY>
48.5334

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18127702521494711193
10980938 120 18259980492298541768
11543360 7 15338831019089522904
11640471 11 17703232789338030049
11725454 13 16952782044490537903
12119455 92 18260540117636046125
12251169 10 17822018630955109601
124424 183 17458336399476968760
13705890 14 13039185909819178880
15219456 202 17895194368194218193
15309172 13 18408886234802821475
15342168 16 18337965570470083989
15653759 3 16877944927406176505
15775835 57 18410574015263974412
15906896 17 18057883743421263926
16945 1 18338238133157157031
1741750 31 18199466735191355528
1813 80 17124811470021054638
18175812 5 17676209065374883357
18186145 218 18343870995787815604
18219364 16 18334856108541842061
19049666 15 17170102638943710241
204376 136 18411703196641719771
20645464 45 17604153636417294921
21499 59 18341891887763800143
21524375 3 18409728490874936147
21731228 192 18335425689740106755
23184049 59 18335979779571401274
23402539 116 17561080298263708520
23559900 14 16371286602431273530
2748010 2 18337405905923758662
305870 269 18270122301184335723
474 4 18342179925471761641
633830 44 17988093200683508453
69090 78 18334570291305566419
6992083 37 18188203329280801004
7364860 26 18126568912084811231
74978 22 18269273637548984332
77492 1 17632007551261076359
7832392 63 18265330784741441644
81228 2 17833264607456185354
8272917 22 18197220248357612933
83771 10 9295288356691763509

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.54
2.12
1.08
0.44
1.73
-0.12
-3.59
-0.92
0.72
0.49
-0.85
-0.13
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.461

> <PUBCHEM_SHAPE_VOLUME>
163.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$