94312
  -OEChem-04262423453D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.3377   -0.5585    1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    2.3666   -1.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    1.5032    0.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -3.0944    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    2.3572    0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629   -0.9309   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.2423    0.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    0.7207    0.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    0.5891    0.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3975    0.9844   -0.7839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8147    0.5584   -0.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5919   -0.7293    0.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9768   -1.0376   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   -1.9606   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -1.6067    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    1.1933    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.5971   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    1.3898    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.4337   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    0.4545   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -0.8931    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -0.8710   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -1.7771   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -1.8902   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -2.1125   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -2.5111   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -1.8640    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    2.5558   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    1.1704    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    1.4173    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -3.8674   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94312

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.3
14 0.28
15 0.06
16 0.69
17 0.57
2 -0.68
28 0.4
29 0.4
3 -0.68
30 0.37
31 0.4
4 -0.68
5 -0.57
6 -0.57
7 -0.66
8 -0.49
9 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001706800000001

> <PUBCHEM_MMFF94_ENERGY>
41.392

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.916

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411131454821964112
10967382 1 18267584606798914546
11132069 177 18413105061372480186
12138202 97 18115294567034601903
12251169 10 18343027687649374883
12500047 106 18336541625401729527
12932764 1 17967805029307498976
12969540 114 17969481750982076933
13024252 1 16009038259070457825
14115302 16 18336839605937992756
14965852 173 18412262852239076535
15219456 202 18411416245476348200
15375462 6 18194399124468772484
15775835 57 18261678064720633539
16945 1 18264191561265681169
17834074 16 18411418435867341098
19107657 46 18412826867629568286
200 152 17775277249007010615
20201158 50 18339923714621135670
21501502 16 18410012177680533516
221490 88 18267871755944478906
22802520 49 18409164445820756105
2334 1 18194398024772437299
23388829 49 17762335121365122901
23402539 116 17312820464158350238
23559900 14 18270108136350733552
2748010 2 18266451199299554199
2871803 45 18264761237296643863
5493415 88 18342455967478288714
6333449 129 18335699421265049647
69090 78 18337950095934459831
74978 22 18341892991380588729
81228 2 18115302423041495545
8809292 202 18409731755124005626
93112 12 18411416219658818189
9709674 26 18341327906897337239

> <PUBCHEM_SHAPE_MULTIPOLES>
304.67
6.14
2.54
0.84
3.76
0.51
0.04
1.37
0.42
-1.26
0.05
-0.25
-0.15
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.353

> <PUBCHEM_SHAPE_VOLUME>
171.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$