54684039
  -OEChem-05062409513D

 26 27  0     0  0  0  0  0  0999 V2000
   -0.5088    2.1337    0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -2.5621   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -0.5087    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966   -1.7988   -0.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964    0.8525   -0.7225 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    0.5612    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -0.7500   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    0.8064    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -0.2162    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -1.6220   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    1.5901    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -1.0369   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    0.0166    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.3081    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186   -0.0039   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886    1.2301   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -2.7415   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    2.6265    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -2.0582   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    2.1152    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -0.2206   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    1.2089   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    2.2073    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    0.7499   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412    2.3153   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9435    0.9230    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684039

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.62
11 -0.15
12 -0.15
13 0.62
14 -0.15
15 -0.15
16 0.3
17 0.37
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.37
23 0.45
3 -0.57
4 -0.55
5 -0.73
6 0.03
7 0.12
8 0.05
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 6 7 8 9 10 rings
6 6 7 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0342698700000002

> <PUBCHEM_MMFF94_ENERGY>
42.1291

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338796831246046472
10967382 1 18412265017229641338
11132069 177 18342734152594355688
11471102 20 18412260606103179580
11543360 7 15195280971289470608
12382932 28 18341895259476606026
12500047 106 18338792416019516796
12654215 9 18409443648823142076
12730499 353 18189331270040972525
13140716 1 18341333404777041450
13380535 21 18268441289940197198
13380535 76 18342174458010178694
13464514 151 18046902672240274021
13583140 156 17023169565785346833
13897977 150 18270963556666025568
14897335 6 18341045293891098854
14911166 2 18341052934785520822
15196674 1 18411699902269837486
15219456 202 18334297560977157521
15309172 13 18341058453576032875
16945 1 18341900658203225450
17844478 74 18041288741566454193
18175812 5 18113620075250060261
18186145 218 18271816708721744140
193761 8 17764308744409926544
200 152 17846210021201566189
20645476 183 17823435940351414710
20645477 70 18342454785961589759
21501502 16 18196092372565542430
231179 274 17749662996278068629
2334 1 18124878116825778266
23402539 116 18343291561860727676
23402655 69 18273208673415854357
23463225 33 18338239366181886650
23493267 7 17894348865111341801
23559900 14 18272653476748723080
25 1 18337383842961335941
2748010 2 18198067069642314078
335352 9 18338797806403998702
34934 24 18410846690422154432
353137 74 18340488876456412416
4072396 5 18191848068571728698
5104073 3 18409167731539310152
528886 8 18341609352030433242
69090 78 18341328976428401551
8809292 202 18336272335695961826

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
6.78
2.1
0.75
1.52
0.54
0.03
-2.19
-0.95
0.15
-0.05
0.44
-0.05
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.897

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$