42614
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.7652    1.6410   -0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -1.6302    0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    0.9814    0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -0.6502    0.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    0.6565   -0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    0.9836    0.6404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278   -1.7874   -0.5367 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -0.9566    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    0.2981   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    0.6431   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.4642    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -0.1401    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -1.0491   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202    1.4740   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -1.4385    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373   -1.6763   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -1.4378    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    0.7678   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    1.0117    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601   -0.0001   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    1.5604   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522    1.1753   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    1.1134   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    2.5679   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  3  0  0  0
  7 13  3  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
42614

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.69
11 0.63
12 0.56
13 0.45
14 0.28
17 0.37
2 -0.57
21 0.37
3 -0.22
4 -0.73
5 -0.49
6 -0.51
7 -0.56
8 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor

>  <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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0000A6760000000E

>  <PUBCHEM_MMFF94_ENERGY>
47.583

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.499

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334292059029391701
10062212 137 18412818071246616570
11401426 45 18411133619870167928
12932764 1 17346034601087620962
14325111 11 18410576214302852792
14897335 6 18339358561650106899
15775835 57 18333734589285110084
17834072 33 18341053012395729332
17834072 8 18341334388324311870
18186145 218 18341618113642495008
1986462 14 18413392046396475839
200 152 18131344232991989775
20279233 1 15626224610788617669
20645477 56 18411139104649218197
20645477 70 18201160932265284982
22485316 2 18410009914754988474
23402539 116 18411131438105974460
23402655 69 18410013213100123804
23559900 14 18202562865888867562
5104073 3 18411418427820693922
58051976 100 18411419522673564759
633830 44 17167867443668679248
6430166 295 18334293124123161308
93112 12 18411981360040409181

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.58
8.65
1.66
0.7
4.13
0.13
0.02
-0.98
1.11
-0.97
0.17
-0.31
-0.06
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
492.78

>  <PUBCHEM_SHAPE_VOLUME>
146.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
