7009643
  -OEChem-12242200163D

 21 20  0     1  0  0  0  0  0999 V2000
    1.6123    2.1342   -0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -1.5189   -1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    1.3723   -0.0160 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6806   -0.6480    0.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -1.0784    0.8236 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3661   -0.1761    0.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.0738    0.5950 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6121    1.1500   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -0.6805   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -0.5937   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    0.1131    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    0.1913    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    0.8951   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844    1.5999    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375   -0.6934    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -1.3952   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -1.9106    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    0.5281    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.3720   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -1.6809   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    1.7812   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7009643

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.19
11 0.91
15 0.45
16 0.45
17 0.45
18 0.37
2 -0.57
21 0.4
3 -0.9
4 -0.9
5 -0.85
6 -0.73
7 0.56
8 0.28
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 3 4 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006AF56B00000001

> <PUBCHEM_MMFF94_ENERGY>
12.2841

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341887464079516370
12162725 195 18411416198532245313
12251169 10 18335695074426051082
124424 183 17969769800667298726
12696612 119 18335140894737923485
12932764 1 17603585188604950403
14325111 11 18409446998807780283
14390081 3 18272369793351622793
15775835 57 18128256877092154368
170605 34 18337114574075997456
19973954 147 18341337678195679981
20339313 130 18341337699791699342
21028194 46 18201437012330002707
230 275 17989207018836596406
3248919 1 18202001006387796651

> <PUBCHEM_SHAPE_MULTIPOLES>
192.94
5.6
1.59
0.82
3.25
0.62
0.04
0.42
-1.22
-0.83
0.26
-0.19
-0.22
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.393

> <PUBCHEM_SHAPE_VOLUME>
118.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$