656894
  -OEChem-03112018453D

 33 33  0     1  0  0  0  0  0999 V2000
    1.8846   -1.2925    0.7179 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    0.7016    0.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -1.6858   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869    0.6249    1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -2.8298   -0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    3.3894   -0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -0.9356   -0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2269    0.5318   -0.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8008   -1.5416    0.1237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9427    1.3020   -0.4286 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4135   -0.6454   -0.1563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0128    2.7588    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -0.0384    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.3124    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -0.0271   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -1.0188   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    0.9718   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -1.6768    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    1.2708   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -0.6823   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    2.8527    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    3.2893   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    0.9441    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -2.6123   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    0.0938    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -3.1880   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463    0.4615    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752   -0.3067    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367   -1.2778    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    0.4423   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774   -1.0297   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    0.5730   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    2.8999    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  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 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656894

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.46
10 0.28
11 0.51
12 0.28
13 0.23
2 -0.56
24 0.4
25 0.4
26 0.4
3 -0.68
33 0.4
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
3 13 14 15 hydrophobe
6 2 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
000A05FE00000001

> <PUBCHEM_MMFF94_ENERGY>
36.4465

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.844

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18266737068054396781
11132069 177 18343586213575445746
11680986 33 17904481062572470531
13024252 1 17022901229303401171
14614273 12 18196085551798754293
15490181 7 17908146477561849407
15490181 8 17689982449851610023
15775835 57 18339923706178894466
16945 1 18338800009300033118
18186145 218 17916871193049923386
193761 8 17834673790810854159
19868273 325 18409728473605181812
20510252 161 18342734079379490736
20871998 184 18272084989580248111
21029758 27 18262805188946239627
21524375 3 17541379033773324784
22802520 49 17915471505952205958
2306618 200 18200307711057020976
2334 1 18049443948290608308
23402539 116 18200296814524907502
23419403 2 16042729653082294919
23552423 10 17689151640025737783
23557571 272 18201442514916305780
23559900 14 18200308815633930638
23598294 1 18409165480981688690
2748010 2 18339908416127033877
3071541 250 18194410119616679325
6333449 129 18342731914647602834
7364860 26 17764590210812650293
81228 2 18341058479435474962
90316 7 18336256873576293448

> <PUBCHEM_SHAPE_MULTIPOLES>
283.2
5.45
2.9
0.96
5.37
1.6
-0.03
-0.84
0.62
-1.85
-0.28
0.4
-0.01
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.595

> <PUBCHEM_SHAPE_VOLUME>
174.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$