95289
 OpenBabel05082101313D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.4953    1.4868   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -0.8442    0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -2.0931   -0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    0.1952   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    0.7078   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -0.6233    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -1.1648   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    1.1499   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    0.6398   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -1.5858   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    0.4972    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    1.8631   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -2.3770    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    2.1482    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    2.2028   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -0.1343   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.8839   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -2.6324    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565    0.7485    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718    0.5294   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    2.5494   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -1.4607    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -3.0009    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -2.9303    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    3.0540    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    1.4997    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95289

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
7
5
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.56
12 -0.29
13 0.28
14 -0.3
15 0.15
18 0.15
2 -0.36
21 0.15
25 0.15
26 0.15
3 -0.36
4 -0.14
5 0.08
6 0.08
7 0.08
8 -0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
5 1 2 5 6 11 rings
6 4 5 6 7 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0001743900000007

>  <PUBCHEM_MMFF94_ENERGY>
47.4157

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.601

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409450250309461749
12423570 1 13588678270059652342
13140716 1 18264212422311994411
13380535 76 18336545027005466647
13922767 16 18192707835188475101
15490181 7 18270113651246743822
15775835 57 18341055236772135072
16945 1 18190467240923190813
17841504 4 18264488386402870722
20510252 161 17765723802979682976
20511035 2 18334587810477322983
20559304 39 18339083674847390154
21501502 16 18410576150173696983
21524375 3 18199187476275318796
2334 1 18408327674648861719
23419403 2 17753860876001652262
23552423 10 18187094935576325607
27216 239 16119626331123142592
2748010 2 18334300833874073671
305870 269 18338228366659969272
43471831 8 18191018104860149482
5104073 3 18336557023782762985
5255222 1 18408885118359478580
53812653 166 18341056293128452424
58554843 112 18407762538272314970
58734985 188 18267575806943623282
7364860 26 18341897355357602630
81228 2 17331674064722650658

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
4.74
2.55
0.87
2.24
0.84
0.11
-1.48
0.76
-2.03
0.56
-0.49
-0.12
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
578.657

>  <PUBCHEM_SHAPE_VOLUME>
151.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
