68736
  -OEChem-04232408593D

 28 28  0     1  0  0  0  0  0999 V2000
   -3.2172   -0.1879   -0.0681 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357   -0.5096    1.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -1.2206   -0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    1.2428   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -1.8364    0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    0.0735   -0.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    1.4105    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -0.1490    0.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8851   -0.7895   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    1.3318   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0126    0.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6137   -0.8896   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    2.0555    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -0.5440   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -0.2081    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -0.8613   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -1.8196    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    1.8554    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    1.4403   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -0.0325    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -1.9447   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -0.8578   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    3.0935    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    2.0954    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    1.4520   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -0.2004    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103   -1.0469   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   -2.2208    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68736

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.24
11 0.33
13 0.27
14 0.66
2 -0.77
25 0.36
26 0.5
27 0.5
28 0.5
3 -0.77
4 -0.7
5 -0.65
6 -0.57
7 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 5 6 14 anion
4 1 2 3 4 anion
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00010C8000000001

> <PUBCHEM_MMFF94_ENERGY>
-15.8805

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.838

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18412824685638164088
10219947 1 18344148094061060694
10751810 167 18113623365137019061
10980938 120 18341330101794118656
11471102 20 18337387240264701188
11543360 7 16081381764396118046
12032990 46 18411139121243239118
124424 183 18334289834399485831
12916754 54 18271805791542716175
12932764 1 18342178916117445693
13296908 3 18409443691603938481
14144814 61 18343580750393044811
14251717 144 18340200881587574903
14252887 29 18060424603724868526
14993402 34 18272088313826776471
15375462 189 18408323267806954226
15536298 74 18201716318617501016
16945 1 18337385036782980432
18186145 218 18131634503729361195
20281407 28 18412542093975205208
20281475 54 18341613685557547638
20339313 130 18272377489885551080
20645477 70 18410848880322953023
20671657 1 18126570256251540156
20871998 22 18129670694727163334
22485316 2 18411978048831549006
23402539 116 18340197506270697094
23463225 33 18412825768001610142
2748010 2 18338499894440116644
7364860 26 18128813243145781480
8809292 202 18260269625075334313

> <PUBCHEM_SHAPE_MULTIPOLES>
257.64
7.39
1.7
0.84
1.2
0.53
-0.17
-2.56
0.53
-0.43
-0.02
0.46
-0.08
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.43

> <PUBCHEM_SHAPE_VOLUME>
155.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$