6822491
  -OEChem-10181913073D

 18 17  0     0  0  0  0  0  0999 V2000
    3.5149    0.4530    0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    0.1595   -1.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    1.0767   -1.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    1.5783    1.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -2.5266    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405   -1.4456    0.3395 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -0.1734   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.0998    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897   -0.3481   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    0.2345   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    0.8917    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -1.0623   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    0.6603   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -0.7191    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.0277    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355    0.5405    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728    1.8822   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -3.2600    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  3  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6822491

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
22
20
26
6
23
17
11
29
15
25
9
7
13
19
27
21
28
5
30
8
1
24
10
3
14
12
4
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.66
11 0.72
16 0.5
17 0.5
18 0.4
2 -0.57
3 -0.65
4 -0.57
5 -0.34
6 -0.51
7 0.06
8 0.06
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 anion
1 6 acceptor
3 1 2 10 anion
3 3 4 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00681A5B00000002

> <PUBCHEM_MMFF94_ENERGY>
15.9814

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.71

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 17988914558019215136
12716758 59 18342183249760656826
12932741 1 17988650722146160836
12932764 1 17749395888172704372
14390081 3 17988641865654837448
15775835 57 17967811630730404436
19973954 147 18200036269176972600
20645464 45 18272931626613482250
20653085 51 16773243881290785233
20715346 28 17846786251647164166
20871998 184 18269563904049729319
3248919 1 18343021103591253612
81228 2 18265901448028995259

> <PUBCHEM_SHAPE_MULTIPOLES>
192.05
4.86
1.62
1
3.59
1.04
0.1
-1.62
0.06
-1.45
-0.29
0.19
-0.25
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
371.082

> <PUBCHEM_SHAPE_VOLUME>
114.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$