5364079
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.7642    1.6426   -0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -1.6295    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    0.9806    0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -0.6485    0.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    0.6574   -0.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    0.9833    0.6402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -1.7882   -0.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -0.9544    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    0.2925   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    0.6446   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -0.4637    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -0.1401    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006   -1.0496   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212    1.4729   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336   -1.4378    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -1.6757   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467   -1.4364    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    0.7639   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    1.0077    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8631   -0.0085   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    1.5610   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    1.1737   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846    1.1126   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    2.5668   -0.7131 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  0  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>
5364079

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0051D96F0000000E

>  <PUBCHEM_MMFF94_ENERGY>
47.2355

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.499

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334292059024116949
10062212 137 18412818071246616570
11401426 45 18411133619870167928
12932764 1 17345753126110916802
14325111 11 18410857689274282208
14897335 6 18339358561650106899
15775835 57 18333734589279835328
17834072 33 18341053012395735828
17834072 8 18341334388324311870
18186145 218 18341618113647769768
1986462 14 18413392046396475839
200 152 18131344232991989775
20279233 1 15626225710300251941
20645477 56 18411139104643943445
20645477 70 18201442407247270390
22485316 2 18410009914754988482
23402539 116 18411131438100699700
23402655 69 18410013213100117308
23559900 14 18202844340870852970
5104073 3 18411418427820687418
58051976 100 18411419518394402239
633830 44 17167867443668679240
6430166 295 18334011649146450652
93112 12 18411981360040409181

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.58
8.66
1.66
0.7
4.14
0.13
0.02
-0.98
1.11
-0.98
0.17
-0.31
-0.06
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
492.804

>  <PUBCHEM_SHAPE_VOLUME>
146.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
