14241041
  -OEChem-12282221343D

 26 27  0     1  0  0  0  0  0999 V2000
    2.6402    2.5126    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    0.5542   -0.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -0.9650    0.7860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -0.0557   -0.9796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0012   -1.4638   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.1943    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    0.0464   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -2.2316   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -1.6550    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    1.1824   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    1.8582   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -0.9911    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    1.2467   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    0.1562    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    0.5390   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -2.0459   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.3613   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    0.2089    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862   -0.0365    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -3.2944   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -2.2677    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    2.0231   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    2.2940   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -1.9108    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    2.1228   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    0.1565    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14241041

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
3
6
11
2
10
4
5
12
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.15
11 0.57
12 0.16
13 -0.15
14 0.16
2 -0.66
20 0.15
21 0.15
22 0.15
23 0.06
24 0.15
25 0.15
26 0.15
3 -0.62
4 0.44
5 0.14
6 0.44
7 -0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
6 2 4 5 6 8 9 rings
6 3 7 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00D94D1100000001

> <PUBCHEM_MMFF94_ENERGY>
28.5969

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17974283231913159930
10922049 32 18265908041125392020
12251169 10 18408878525426287091
12382932 28 18116156743370510257
12423570 1 11515947733494133254
12524768 44 18335143081266335973
12696612 119 18410852122986052118
12932764 1 18262532420100288223
14648413 74 18338235968440944225
15219456 202 18409168796543505589
15775835 57 18127411365609110664
16945 1 18338786832393233558
17804303 29 18043254531029013267
17841504 4 18336826368727310954
17990270 104 18339360764520131774
19973954 147 18339645534042720017
20711985 344 17045998425239339574
21130352 189 18124588683063457246
21501502 16 18412259549794393295
21524375 3 18055633073494791092
230 275 17917991650668693065
23388829 49 17977664543806445071
2748010 2 18186806855277322509
305870 269 18338791338172837456
31174 14 18409174281512167697
430814 3 18058449987872491872
7364860 26 18411985745423467028
74978 22 18338522915611977011

> <PUBCHEM_SHAPE_MULTIPOLES>
272.28
4.67
2.3
1.11
3.35
0.79
0.09
0.57
-1.16
-1.98
-0.07
-0.33
-0.26
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.778

> <PUBCHEM_SHAPE_VOLUME>
150.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$