5202
  -OEChem-06042102313D

 25 26  0     0  0  0  0  0  0999 V2000
    2.7352    2.4620    0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -2.3478   -0.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    1.5678   -0.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -0.6040    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.1361    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    0.2167    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -1.2499   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -1.9673    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    0.7369   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.1320    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -1.1586   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.2386    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    0.1096   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -0.3736    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    1.0654    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -2.7018    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -3.2968   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -0.1074   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    1.3212   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    2.0149    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -2.0371   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762    0.2086   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455    1.9395   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363    2.3734    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    3.1324    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5202

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.15
16 0.15
17 0.27
2 0.03
20 0.15
21 0.15
22 0.15
23 0.36
24 0.36
25 0.45
3 -0.99
4 -0.18
6 0.18
7 -0.15
8 -0.3
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
5 2 4 5 7 8 rings
6 5 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0000145200000001

> <PUBCHEM_MMFF94_ENERGY>
14.5078

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.614

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337389344640596151
10149128 76 18410854395103041869
10608611 8 18337674216931072105
11206711 2 17910678996469409574
11471102 20 18266457616276210541
12654215 9 18263362482190244980
13380535 76 18412541041624068378
13380536 305 18338798918362509134
13897977 150 18410293601381374237
13922767 16 18410569544361060504
14325111 11 18410575115012758097
14648413 74 18337678606566892858
14897335 6 18341044215627369776
14911166 2 18340778035409184038
15279308 100 18409455807833261748
16945 1 18341343188506806586
18186145 218 18272662224721294849
20606313 2 18266739086794319639
21501502 16 18338510971039135358
21524375 3 18334571339467529659
21639500 275 18338505340568950205
2334 1 18196377133018128778
23402655 69 18270674256596765325
23559900 14 18200052719861500948
25 1 18337110055918036775
2748010 2 18268723864275600326
3060560 45 18270113488138525543
528886 8 18411979143905901802
63268167 104 18342463607813638699

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
5.24
2.31
0.7
3.65
0.13
0
-3.34
-0.75
-0.55
-0.03
0.17
-0.02
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.645

> <PUBCHEM_SHAPE_VOLUME>
140.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
