6931228
  -OEChem-04182423263D

 20 20  0     0  0  0  0  0  0999 V2000
    4.6713   -0.3121    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1674   -0.4343   -0.0028 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4631    1.7329   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -2.5653    0.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.5718   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    0.5141    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865    0.3324   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    0.2170    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    0.0352   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -0.0225   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    0.8823   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.0117    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    0.4800   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   -1.4198    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    0.6987    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    0.3743   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    0.1751    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -0.1503   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    1.9493   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -0.3099    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6931228

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 0.08
11 -0.18
12 -0.19
13 1.05
14 0.49
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.45
3 -0.9
4 -0.56
5 0.03
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 13 anion
6 5 6 7 8 9 10 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0069C31C00000001

> <PUBCHEM_MMFF94_ENERGY>
32.8804

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 16558757827623893362
12236239 1 17603586326444281621
124424 183 17847059974070768424
12500047 106 18412821382829529278
12932764 1 17386273376779798308
13538477 17 17895756321778562843
13581323 91 18408318899877714501
14115302 16 18408893953122790188
14144814 61 18186800275123869025
14993402 34 18040712571904168925
15207287 21 17846498114685859686
15219456 202 17917144030599397792
15279307 12 17967529086217452658
15279308 132 18343019995194344091
15375358 24 17918270952755812440
18175812 5 17917425471295581996
18186145 218 17917715660776780161
19422 9 17458634435963487419
20201158 50 17560806519657129358
20279233 1 17918279765928600574
20645476 183 17749110010648968939
20645477 70 16845581881201244620
21119208 17 17676206870736213830
23402539 116 18343293752362854293
23402655 69 15430027747417370479
23559900 14 18343301458151030202
23598291 2 17677057956918120334
474 4 13397757572681439018
57426455 114 18272928340710397267
69090 78 17489299815694872039
74978 22 18263081166238249893
77492 1 17603303764883062573
81228 2 17487361277605296504
8272917 22 16443896147327590169
9939556 21 18041849531098636804

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
7.13
1.45
1.04
0.06
0.83
0.02
-0.27
0.01
-1.49
-0.06
0.88
-0.11
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
558.265

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$