547
  -OEChem-06042102283D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.4506    1.9579    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414   -0.5545    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253    0.1728   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    0.1719    1.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -0.1795   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.0496   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    0.9597   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -1.4402   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    0.8381   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -1.5618    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -0.4226    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202    0.1077    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    0.8187   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -0.9351   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.9454   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -2.3352   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -2.5499    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    1.6880    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -1.4977    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    0.2751    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
547

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 0.08
12 0.66
15 0.15
16 0.15
17 0.15
18 0.45
19 0.45
2 -0.53
20 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.2
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
28

> <PUBCHEM_CONFORMER_ID>
0000022300000001

> <PUBCHEM_MMFF94_ENERGY>
23.1152

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.509

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411982485485273525
12251169 10 18335982051540587500
12423570 1 10811925056571653061
124424 183 17846493691507659422
12932764 1 17703784825668671870
13024252 1 13406787818345165295
13581323 91 18408603682032088054
13839132 238 18200316498296403012
14325111 11 18411139091447487052
15219456 202 18130795495064369006
15775835 57 18334295318972658656
16945 1 18410300237163966479
19422 9 17894351060298383722
20510252 161 18342462521266293993
20645464 45 17989210338814726326
20653085 51 15267338556721438386
20871998 184 18271250537659330967
21028194 46 18131633374400804116
21040471 1 18265624194973091863
21293036 1 9655580694947669163
22445834 79 17749381555745440522
23402539 116 18341041995693910511
23552423 10 17536885737919820565
2748010 2 18121232991108970663
369184 2 17846493742387968534
5084963 1 18201171991367715271
53812653 166 18272091539568813745
6333449 129 18343018870076319397
75552 356 18335421287403643060
77492 1 17531251673051552030

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
5.33
1.44
0.88
2.88
0.1
0.11
0.51
1.03
-1.18
-0.06
0.46
0
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.95

> <PUBCHEM_SHAPE_VOLUME>
126.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
