1292
  -OEChem-04262401083D

 19 19  0     1  0  0  0  0  0999 V2000
    1.4406   -1.6817   -0.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    1.1460    1.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    0.4934   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -0.3467    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.8112    0.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3253   -1.0956    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    0.8363   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -0.6615    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    1.2705   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    0.5216   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325    0.3290    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.3798    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -2.0199    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    1.4331   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -1.2451    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    2.1895   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    0.8589   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -1.2568   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    1.8663    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1292

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
10
3
5
7
9
2
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 0.66
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.5
2 -0.65
3 -0.57
4 -0.14
5 0.48
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000050C00000001

> <PUBCHEM_MMFF94_ENERGY>
22.3726

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18343309166741821726
10857977 72 18114180877983558105
11031198 65 18273219677069052732
12524768 44 18336547118854902551
12897270 3 18343300366269325637
12932764 1 18201717366462751719
13839132 238 18189052010354705125
14390081 3 18412538808346498137
15219456 202 18410579439839272302
16945 1 18188483691797522193
19973954 147 18336266721661866525
20201158 50 18412261705482899431
20645464 45 18408318856975566395
20871998 184 18264218074420929531
21028194 46 18411131446384724536
21040471 1 17751075804395244095
21501502 16 18336544911014956443
23235685 24 18334290972291779124
23552423 10 17749672883176836827
2748010 2 18188491255467136607
369184 2 15502367933281819801
5084963 1 18334296422578657032
6333449 129 18408038524655348223

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.3
1.41
0.94
0.34
0.1
-0.1
-0.69
-0.12
-0.19
0.14
0.38
-0.03
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.09

> <PUBCHEM_SHAPE_VOLUME>
118.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$