262410
  -OEChem-05052423533D

 26 27  0     0  0  0  0  0  0999 V2000
   -2.9124    1.8423    1.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -0.9835   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890   -1.5962   -0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -1.1453    0.2806 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5676   -1.5373    1.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    0.1194    0.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -1.2737   -0.8785 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -0.9687    0.7688 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8544    0.9713   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    0.5012    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    1.1908    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.1141    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    1.6124   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    0.9047    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -0.6383   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -0.0978    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.4007   -1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    0.5454   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -0.9615   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960    2.0284    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -0.3791    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    2.2827   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    1.9016   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    0.4042   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190    0.3602    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -2.0602   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
262410

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.03
11 -0.18
12 -0.15
13 -0.15
14 0.62
15 0.62
16 0.13
17 -0.15
18 -0.15
19 0.69
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
26 0.37
3 -0.57
4 -0.52
5 -0.52
6 -0.49
7 -0.49
8 0.91
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
6 6 7 10 14 15 19 rings
6 9 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0004010A00000001

> <PUBCHEM_MMFF94_ENERGY>
58.9015

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.869

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411702080293029747
11132069 177 16845579742444693671
11471102 20 17385728027913579412
11578080 2 18264463187978295612
11725454 13 16054329216902823456
12236239 1 18410015446435560444
12403259 415 15841563958830639489
12670546 56 18409449202010380876
12892183 10 17774994662034898314
13581323 91 17918277562404714317
13583140 156 16630233702500856442
13675066 3 16128380367503255681
13760787 5 18040724674816190237
13862211 1 17917425497635429767
14178342 30 17774453672149002257
15219456 202 15410900634577239020
16752209 62 18059863878453509535
17349148 13 18272649078069164295
17804303 29 17775289386922303185
1813 80 18187933816262841454
18186145 218 15285361716790578880
19049666 15 15912225100044688800
19422 9 18408328795292570880
19784866 240 18333447642525644559
200 152 17967249797420942401
20645477 70 17167861988986360482
21065201 7 17560254538886755789
22112679 90 18412268324196658452
2255824 54 18188217618932634180
22646028 1 18410856577004314073
22646028 28 18409165519446567914
232386 152 18202560704824108620
23557571 272 16773529827428671089
23559900 14 17059232357971794292
23598291 2 18334588923032205668
296302 2 12319739167675767245
312423 11 18337122240460953437
465052 167 18338524165664290287
474 4 17901392513020328604
4990 188 15936400174058144943
5104073 3 17916873546808046995
5281201 14 16660359298746780679
573450 72 18343587321840720409
602551 16 17704075109649738822
6049 1 15357707404354972237
77492 1 18337121123801189436
7970288 3 17968649398921002458

> <PUBCHEM_SHAPE_MULTIPOLES>
346.72
9.02
1.71
1.45
0.97
0.04
-0.14
-4.25
-0.41
-0.56
-0.05
0.04
0.18
-2.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.817

> <PUBCHEM_SHAPE_VOLUME>
185.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$