68566548
  -OEChem-04242422123D

 27 30  0     1  0  0  0  0  0999 V2000
   -0.4458    2.6016   -0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    0.4133   -0.4890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -1.6111   -0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -0.9138   -0.7000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7017   -1.8756   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -1.0333    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.3187   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -0.6764   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    0.6940   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    1.4133   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -1.4198    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    1.3187   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    1.1686    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    0.9295    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247   -0.4264    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    0.2250    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -1.1264    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -1.0875   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -2.7969   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -2.1148    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    2.3641   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894   -2.4577    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    2.2220    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    1.6827    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   -0.7010    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    0.5303    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147   -1.8786    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68566548

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.54
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
2 -0.48
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.62
4 0.44
5 0.14
6 -0.14
7 0.12
8 0.17
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
04163E1400000001

> <PUBCHEM_MMFF94_ENERGY>
71.5741

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.94

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339077086209380548
10967382 1 18410855468881769686
11132069 177 18412823581652201378
11806522 49 18265612263812770047
12251169 10 18411982442387907515
12382932 28 18341054034218001099
13132413 78 18341334478387132805
13140716 1 18410856551049978675
13214271 11 18341890792626287095
13221675 6 18411135810018808166
13675066 3 18040439880172456257
13693222 15 18334013873886502730
14223421 5 18266740177716123254
14787075 74 18115871969595185026
14790565 3 18121227729711547836
15196674 1 18410856563940038146
15209294 21 17774172214658103297
15309172 13 18273494559134080262
15375462 189 18186799166769080011
15375462 478 18410291402110127702
15442244 35 18194399983684037594
15536298 74 18342459231611313462
15775835 57 18272089409317587512
16945 1 18194683665878033238
17804303 29 18340209570770501990
1813 80 17385731270371178230
18186145 218 18408321073305382782
19050596 39 18409446981659689618
200 152 18200864158946940111
20510252 161 18272370811032213897
21267235 1 18410302414475242343
21501925 9 18408320003515556527
2334 1 18339079392606591231
23402539 116 18271798047036284215
23463225 33 18409168822260568388
23559900 14 18268425725063339910
26918003 58 17894910736969806451
2748010 2 18411418392922826303
335352 9 18122343480150720983
34934 24 18410005508144864615
474 4 17532660250853593748
5104073 3 18410573972292936978
53655031 270 18410293605433631530
537710 114 18410017670938696836
7097593 13 17683514048889703706
7364860 26 18200035010804445438
84936 31 16055761919398094502
8809292 202 18259991465428644123
9709674 26 18410862044429785719

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
7.45
2.01
0.7
0.18
0.35
0
-0.54
1.64
-0.05
0
-0.01
-0.03
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
765.485

> <PUBCHEM_SHAPE_VOLUME>
174.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$