11425923
  -OEChem-09272321093D

 35 38  0     1  0  0  0  0  0999 V2000
    2.4865   -2.1521   -0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    2.4806   -0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    2.7926   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620   -0.3058   -0.1596 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6515    0.1308   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -0.9197   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -1.8071   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -0.8351   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    0.4237   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    1.4849   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    0.5106   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -0.0469    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    1.6408   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281   -0.7044    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -2.0021   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -1.9349    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -0.6967    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    1.7050    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    0.4964    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    1.6979    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -1.9586    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    0.1501   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263   -2.4422    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204   -2.0391   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -0.4991    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    1.0277    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855   -0.4650    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -2.9841   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -2.8835    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    2.6849   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318    0.5089    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052    2.6373    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048   -2.5415    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193   -1.7553    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -2.5625   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11425923

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.56
13 0.48
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.14
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 0.14
5 -0.12
6 0.05
7 0.28
8 0.03
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 4 5 6 7 rings
6 11 14 17 18 19 20 rings
6 5 6 8 9 10 13 rings
6 8 9 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00AE588300000001

> <PUBCHEM_MMFF94_ENERGY>
69.4895

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342734113929334295
10608611 8 18410293640030883117
10616163 171 18194407924672145678
10906281 52 18262815037817848472
10967382 1 18338519771289779933
11132069 177 18410572847000948497
11578080 2 16915086572206115099
12236239 1 17821447950582827218
12403259 226 18410571829663755821
12403260 363 18410288151194521671
13140716 1 18411419475365685905
13675066 3 18202842153856955194
138480 1 18338800125286022133
14866123 147 16974500469708764730
15196674 1 18410576184179987981
15230672 131 13002296801568304579
15256400 18 18412263900274660201
15442244 35 18411139125564573701
15536298 74 18342176682607877180
16945 1 18194967571848366319
17492 89 18411140272627699815
17804303 29 18410579487226213973
1813 80 17458064846217571244
19591789 44 18410013234532879047
200 152 18060412513481321863
20028762 73 18200592626588450607
20510252 161 18272088240806986441
21029758 11 18341889675987673841
21033648 29 17631997689736870035
21267235 1 18410865372965850767
21421861 104 17751635442987189050
21501502 16 18338236101553100140
221490 88 18336554901267155555
2334 1 18410858784654563933
23366157 5 17968940941131690460
23402539 116 18342449327084517151
23463225 33 18410295791535068468
23558518 356 17970912395286367275
23559900 14 18270399382905576110
2748010 2 18411138021747455269
296302 2 14333405661947837912
335352 9 18338518517649927317
34934 24 18411130321298634106
350125 39 18410298025540768873
3680242 22 18190180087736023219
4214541 1 18410576163106032629
474 4 17314517126448406156
5104073 3 18410295852076256457
69090 78 18342453742479754311
7364860 26 18341051938279469176
9709674 26 18410862087442658279
9981440 41 17399513918939979272

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
9.02
2.69
0.69
0.66
0.55
-0.08
-1.57
-0.96
0.17
0.15
-0.34
-0.02
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.685

> <PUBCHEM_SHAPE_VOLUME>
218.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$