54705970
  -OEChem-05052420333D

 25 26  0     0  0  0  0  0  0999 V2000
    4.4373    0.7000    0.1952 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -2.4549   -0.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657    2.1283   -0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    1.6286   -0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   -0.1802   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -0.6770   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    0.6950   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -1.0893   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552   -0.4907   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    1.2853   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -1.5716   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    1.1638    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -0.2893    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -1.1067    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    0.2587    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129    0.1464   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -1.5134   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    2.6152   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -2.6455   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    2.2291    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -0.9388    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   -0.5372    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061    0.7443    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -1.8155    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -2.6521   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  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  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  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 15  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54705970

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 0.62
11 -0.15
12 -0.15
14 -0.15
15 0.19
18 0.37
19 0.15
2 -0.53
20 0.15
24 0.15
25 0.45
3 -0.57
4 -0.55
5 -0.12
6 0.03
7 0.12
8 0.05
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 2 donor
1 3 acceptor
1 4 donor
6 4 5 6 7 8 10 rings
6 6 7 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0342BF3200000001

> <PUBCHEM_MMFF94_ENERGY>
32.6267

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411412878380366988
10967382 1 18410854382291895582
11132069 177 18341887528124113819
11471102 20 18411414007840455095
12032990 46 18409173185921038711
12251169 10 18411139168498415896
12390115 104 18200612305679798432
12932764 1 17560505257591915182
13140716 1 18122064474811925385
13221675 6 18410855485929802510
13380535 76 18411979187008867294
13581323 91 18260267464400822566
14144814 61 18410291389325465370
14325111 11 18338514140746066332
15196674 1 18410854317677423588
15209294 21 17917723370237808673
15219456 202 18341332180341843326
15309172 13 18413394232893720419
15442244 35 18266455400168252178
15536298 74 18343301423242847558
15775835 57 18272936037265339883
16945 1 18410568530569372060
17844478 74 18259990366249007105
18186145 218 18129668491113326766
193761 8 17617939570408399023
200 152 18130494289408697165
20510252 161 18272370836812664657
20588541 1 18341053003120089758
20645477 70 18268701732462300215
21029758 27 18114471148847984981
21267235 1 18409737240113831610
21501502 16 18338793403830216398
2334 1 18338795606985006453
23402539 116 18341320171829698223
23402655 69 18342728594811924285
23463225 33 18408322168279300532
23559900 14 18127405641256734942
2748010 2 18266175033002719893
5104073 3 18337106757425534200
528886 8 18340198691470687090
53812653 166 18272085045741584760
69090 78 18272083924460059039
8809292 202 18261113040440595714

> <PUBCHEM_SHAPE_MULTIPOLES>
284.7
6.31
1.97
0.68
0.53
0.11
-0.06
-0.37
-1.03
-0.34
0.15
-0.32
0.03
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.617

> <PUBCHEM_SHAPE_VOLUME>
157

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$