3666926
  -OEChem-04252403193D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.7174    0.5176    2.1435 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -2.6648    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    1.4125   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    1.4032    0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -0.6337    0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    1.4260   -0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -0.6700   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -1.4362    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    0.8082   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    0.7818    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -1.3493   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -0.7540   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -1.3068    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    2.8825   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -0.4422    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -0.5144   -1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    0.1220    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    0.0497   -1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211    0.3680   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -2.4357   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -1.0223   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932   -2.3947    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537   -0.9650    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    3.2864   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    3.1882   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    3.2963    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -0.6346    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -0.7581   -2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    0.2413   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079    0.8076   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3666926

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.69
11 -0.18
12 0.03
13 0.3
14 0.3
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.57
5 -0.42
6 -0.42
7 0.03
8 0.62
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 12 15 16 17 18 19 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0037F3EE00000001

> <PUBCHEM_MMFF94_ENERGY>
51.7098

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17313377916537938147
10967382 1 18409724071749000142
10980938 120 18410007745369327118
11471102 20 18409158922529658822
11640471 11 17703243870422063193
11796584 16 16154260590704512042
12236239 1 17918272052584003343
12553582 1 18338234852166457970
12670546 56 17775277262039852441
13140716 1 18265049318043254114
13583140 156 16516226552718069593
13675066 3 17822010925635924939
13760787 5 18411417310860092886
14739800 52 16700874155326960072
14790565 3 18119539979547599556
15081414 286 18410860975605193948
15219456 202 18040994051001760495
15653759 3 17022901259462961805
16945 1 18409725171028616814
17844478 74 17748827406248424525
1813 80 17842008688688488678
18186145 218 18411984688766651278
18219364 16 18187361056287409551
18785283 64 17969236700752876780
19049666 15 17604982612154903807
200 152 18201988919964717047
20645477 70 18336535054160165830
20739085 24 18336561425507321816
21033648 29 17895180117714594741
21041028 32 18266464213166908520
21267235 1 18411422765590274230
21639500 275 18339067298057878509
23175994 123 18188773833997351719
23184049 59 18411422812560276599
23402539 116 15338830924736996323
23557571 272 16660923275492986255
23559900 14 16443621264540746322
25 1 18335133228432095222
2748010 2 18047755085682579646
2838139 119 15840129221433429928
3472631 163 16200152075997155105
350125 39 17976262657363536138
474 4 18340204201618244313
5104073 3 18411978104666488546
6049 1 17603868901412635789
633830 44 18129392642760461276
77492 1 17846775200675446431
84936 182 17771620423784133616
9971528 1 18130783439502495454
9981440 41 17121110960547626880

> <PUBCHEM_SHAPE_MULTIPOLES>
365.31
8.93
2.11
1.27
1.97
0.58
-0.12
0.74
-2.1
-2.69
0.01
2.33
0.06
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.38

> <PUBCHEM_SHAPE_VOLUME>
204.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$