5310984
  -OEChem-04252408433D

 22 22  0     1  0  0  0  0  0999 V2000
   -3.1631   -0.0156   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -1.7899   -0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -1.4315    0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    0.7383   -0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.1997   -0.8041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    0.8023    1.5933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    0.3395    0.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1760   -0.3424    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -0.1559   -0.3552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6668    1.4785   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -0.6227   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -0.2003   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -1.3985    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.1623    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.8765   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    1.5618   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    2.4505    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    1.2993   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    0.0166    2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    1.2568    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563   -0.6254   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200   -1.4815    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310984

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
3
6
9
8
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.27
11 0.66
12 0.66
18 0.36
19 0.36
2 -0.57
20 0.36
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.9
6 -0.99
7 0.33
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 2 11 anion
3 3 4 12 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00510A0800000001

> <PUBCHEM_MMFF94_ENERGY>
20.2584

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.932

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15770055046811787627
11062470 55 18411133653823802453
12138202 97 16343147892390038881
12423570 1 15000537816814150285
12897270 3 18410008862224230990
12932764 1 18337400348657830280
13024252 1 16298391240551492525
14128692 85 18196649824728670991
16945 1 18413395332030632808
20653085 51 17530679884008157821
21028194 46 10735882784981160758
23235687 12 18271531883987021186
23552423 10 18191868044295804117
2748010 2 17465683572819092420
29004967 10 17676217874410940152
3248919 1 17632014152694401612
369184 2 18409450258635301376
5084963 1 18341325609247634754
528886 8 18187635933993925955
8030462 33 17676494887148641326

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
4.34
1.4
1
1.79
0.13
-0.3
0.71
0.26
-0.05
0.2
-0.48
-0.13
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.686

> <PUBCHEM_SHAPE_VOLUME>
123.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$