132317231
  -OEChem-06192423283D

 28 28  0     1  0  0  0  0  0999 V2000
   -2.2720   -1.7939    0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    2.2596    0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -0.0467   -1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -0.2764    0.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -0.0640   -0.1022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1025   -1.1161   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456   -0.3758    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -2.3099   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    1.3607   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.2472   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    3.6151    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -0.4973    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -0.5081    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -1.3737   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -0.7975   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -0.0981    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    0.1089    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -2.9423   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -2.9273   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    1.5544   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    1.5364   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -0.4282    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    4.2573    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    3.8482   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    3.8109   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484   -0.6714    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -0.6914    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -0.3389   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
132317231

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
35
14
24
32
18
42
30
17
33
25
11
41
34
44
15
29
12
38
27
36
31
13
37
19
21
10
26
28
7
20
16
8
23
40
43
9
5
45
3
6
22
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.62
11 0.28
12 -0.14
13 -0.3
2 -0.56
22 0.37
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.73
5 0.3
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E3002F00000001

> <PUBCHEM_MMFF94_ENERGY>
33.2486

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17185873896204048012
100427 49 18194677300784200541
11357001 24 18335699390973451498
12716758 59 18126281944124289378
12932764 1 18059847360225865722
13024252 1 17821721715513064303
13380537 58 18196655090595822828
14817 1 18267320754130938357
15076042 46 18263363586023408650
16945 1 18265349338435430607
19021347 4 17905325130714270801
19837323 101 18124873465022794793
20524608 308 18268424625472337486
20711985 344 18267563776233675611
20871998 184 18342177739101357798
21061003 4 18190741040556324043
21524375 3 17620177750844365508
21650355 55 18338226167531394290
220403 375 17762055445710878633
22344851 341 16754386530956524702
23402539 116 18198604584730824133
23419403 2 17127005309724936835
23552423 10 17548420761846819199
23598294 1 18409445847920069202
2748010 2 18197478822099495140
305870 269 17472976199353824720
3250762 1 17547869455755420195
528862 383 17476643547431674431
81228 2 18340492179307400889

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
4.16
2.96
1.04
5.67
3.03
-0.15
-1.49
0.82
-2.73
0
-0.08
-0.21
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.929

> <PUBCHEM_SHAPE_VOLUME>
146

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
