12424779
  -OEChem-05072413173D

 27 27  0     1  0  0  0  0  0999 V2000
    2.9853    2.1314   -0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    2.7464    0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -2.7906    1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -2.4096   -1.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    0.4739   -0.4268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2422    0.2875   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -0.5470    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    0.0171   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    0.3955    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    1.8959   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -0.0499    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -0.1536   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    0.2246    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -1.9896    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.2318    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060    0.3568   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.4096    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -0.3924    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -0.0657   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    0.6109    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -0.3653   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    0.3100    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    0.7300    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323   -0.9254   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562   -0.6503    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    3.0445   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -3.7255    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12424779

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 0.66
11 -0.14
12 -0.15
13 -0.15
14 0.66
15 0.14
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.5
27 0.5
3 -0.65
4 -0.57
5 0.2
6 -0.14
7 0.06
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 2 10 anion
3 3 4 14 anion
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00BD964B00000001

> <PUBCHEM_MMFF94_ENERGY>
32.8847

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.641

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18263639726903906356
10980938 120 18413111675379561729
11031198 65 18262523709484969701
12202030 40 17386590001837386123
12326174 3 18409168805333776814
12423570 1 14579789922869260988
13538477 17 17489021669106656613
13760787 19 18129946797148088599
14817 1 13003061772952713446
15219456 202 17967805059551767597
15279307 12 18129943510965487287
15375462 6 18410012165423561141
15775835 57 18200599236183760029
15852999 172 17750514155679835243
16945 1 18410000053035277861
17841504 4 18335984151626556019
19049666 15 17968649407299166709
19765921 60 17699845421472266457
19786989 88 18188481497106261141
20361792 2 18124308316072693270
20559304 39 18202848738221259089
20645476 183 17917430986228568005
20645477 70 18411698790548827095
20871998 22 18125724487260245790
21296965 67 18121493562015653691
21524375 3 18195526132609208652
2255824 54 18341054111269138004
22802520 49 17896586306991989269
23388829 49 18272360932865733264
23493267 7 17345493624703863759
23558518 356 17474101481091280020
23598291 2 18058469624505420873
23728640 28 16029002855625900154
2748010 2 17908687454752488102
298252 57 16915676979885361948
3060560 45 18338800146966171588
31174 14 18334013869913535623
3286 77 18041277660836024275
528862 383 18413107272916582207
7364860 26 18413393137275866876
77492 1 17846779628480714965
81228 2 17403163803864834616
81539 233 18334859475590376532
8272917 22 18340778091359666665
9981440 41 16192816405010694552

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
5.12
2.52
1.17
4.66
0.37
-0.08
0.21
0.36
-3.43
0.27
0.37
0.26
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.523

> <PUBCHEM_SHAPE_VOLUME>
162.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$