69865588
  -OEChem-04242419233D

 26 26  0     0  0  0  0  0  0999 V2000
    2.3056    1.8758    0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    0.9399    0.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -0.5779    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797   -0.6373    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -0.4683   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -0.8210    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -0.2800   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -0.7662    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -0.2251   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -0.4099   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114    0.6895    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    0.8413    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -1.5179   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338    1.3571   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -1.3703    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667   -1.0238   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -1.0527    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.0873   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -0.9566    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    0.0098   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    1.1164    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -1.5124   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -2.4703   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613    2.3058   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925    0.9736   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    2.7100    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 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
M  END
> <PUBCHEM_COMPOUND_CID>
69865588

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
10
7
14
8
6
12
3
15
2
11
5
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
10 -0.01
11 -0.29
12 0.71
13 -0.3
14 -0.3
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.14
4 0.28
5 0.03
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
3 1 2 12 anion
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
042A107400000001

> <PUBCHEM_MMFF94_ENERGY>
35.9384

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17095523993945868727
11471102 20 18342175548947429718
11543360 7 18059285556838672039
12119455 92 18341608217826803262
12500047 106 18410293656968386587
12670546 177 14548726348494446921
13538477 17 16845286176813596918
13675066 3 17894921702554036811
13760787 19 17917990594360297039
13760787 5 16486982777819895087
14178342 30 17240768440324195427
14252887 29 13767918010284020136
14289901 80 18340769363749114915
14943859 89 18341894078450406675
14993402 34 16487257681258999769
15209294 21 17894908512577770885
15375462 189 12901550169329992889
15775835 57 17774724259388801140
16945 1 16298383578287963287
18186145 218 18113896039889361511
19026448 4 18411145735857229139
19026448 5 18272645749343077895
20112054 13 17749108877056781133
20645476 183 17417527020347608782
20645477 70 18059862714059034318
21119208 17 17418098736635092756
231179 274 18202285814021791276
23402539 116 18410284830783823367
23402655 69 18201720647649019261
23557571 272 18272377520403859807
23559900 14 18271527511768842938
276578 36 16877660145351880842
4047638 21 18410578357713060123
8272917 22 18129951069934075758

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.06
1.41
1.06
3.61
0.38
0.05
3.46
0.02
-0.55
-0.13
0.19
-0.17
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.683

> <PUBCHEM_SHAPE_VOLUME>
157.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$