123233
  -OEChem-10271505303D

 29 29  0     0  0  0  0  0  0999 V2000
   -1.3963    1.9144   -0.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -0.3377    0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -0.6496   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -0.5640   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.3417    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190    0.6467   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810   -1.6944   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549    0.7270   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.4036   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    1.0693    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -1.6142    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    2.7856    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -1.5378    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -1.6533   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435    0.0350   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -1.0617    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -0.4540    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    1.5309   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -2.6426    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    1.8111    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    1.1810    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    1.3046    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -2.5316    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832    3.0749    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    2.3064    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    3.6861    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -1.8792    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -2.3174   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   -1.3027    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  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
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123233

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
2
10
20
17
14
11
9
5
16
18
8
19
12
13
15
7
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
11 -0.15
12 0.28
13 0.28
18 0.15
19 0.15
2 -0.36
23 0.15
3 0.14
4 -0.14
6 -0.15
7 -0.15
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
6 4 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001E16100000006

> <PUBCHEM_MMFF94_ENERGY>
47.3568

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18041569164445190259
10857977 72 18334858341755952902
11132069 177 18342175604587072563
12032990 46 18335432312775180575
12423570 1 9916639978255466669
12932764 1 17917990555911111782
13380535 21 17978525143129622654
13380535 76 18049154480295260087
13764800 53 18269556039742895465
13839132 238 18270679736747921748
14614273 12 18042679503627341693
15219456 202 18130223753587166686
16945 1 18409737261119085478
17844478 74 18342460352370794578
18380122 1 18272656739984929950
19049666 15 18199752432126303190
193761 8 17975981960076826839
20388701 513 18409446998617889144
20510252 161 18412263930476458088
20871998 184 18341896281394278343
21501502 16 18120093879513706902
21501925 9 18190180268362357139
21524375 3 17764022463433773413
23402539 116 18342447188375647479
23419403 2 16966564714391341174
2748010 2 18192438458902697959
53812653 166 18196371425122636840
53812654 25 18267027347840801487
6049 1 18059304158294421828
6333449 129 18338795598358220164
81228 2 18189634777545595313
84936 182 17185293362655231469

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.28
2.32
0.9
1.9
1.46
0.04
-0.83
1.62
-1.55
0.28
0.34
0.11
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.96

> <PUBCHEM_SHAPE_VOLUME>
151

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
