431734
  -OEChem-05062403563D

 27 28  0     1  0  0  0  0  0999 V2000
   -3.0517    0.7980    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -1.0167   -1.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -0.3078   -0.5648 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0335   -1.0414    0.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3081   -0.7976    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -1.1891    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    1.2139   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    0.1854    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    1.9206    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    1.4604    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -0.0100   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -1.2158   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.6078   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -1.9501   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -0.0539    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -1.6875    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   -2.2297    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -0.5710    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -1.9799   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    1.4483   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018    1.6700   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    2.9841   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.8861    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    2.2712    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -1.4388   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317   -0.9989   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -2.0759   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
431734

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 -0.29
11 0.49
12 0.06
19 0.36
2 -0.9
24 0.15
3 0.27
4 0.41
8 -0.12
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0006967600000003

> <PUBCHEM_MMFF94_ENERGY>
22.634

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.804

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10734510598991692374
12932764 1 18040716948491654823
14128692 85 18413668015182843337
15775835 57 18333737935154441093
16945 1 17894629249282214954
17990270 104 18343306984872009687
18185500 45 17972034738986357152
20653091 64 18336539516504208897
23552423 10 18334857268283147797
241688 4 17835255441120259200
2748010 2 16753819187182851381
29004967 10 13542467561676187534
4369600 1 18408893927416335238
5084963 1 18114738330078160244
528862 383 17968362554986341840
528886 8 18130796650099114175
63268167 104 18409169934646704401

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
3.87
1.76
1.03
2.48
0.5
-0.03
-0.3
0.27
-0.4
-0.13
-0.26
-0.27
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
489.494

> <PUBCHEM_SHAPE_VOLUME>
134.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$