15450
  -OEChem-04262410563D

 27 26  0     0  0  0  0  0  0999 V2000
    4.5233   -0.1842   -0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    0.2775    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    0.0394    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.0191   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    0.2092    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -0.0560   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -1.4026   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    1.0092   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    0.0884    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    1.3111    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -0.3630    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -1.0050   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    0.6897   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    0.1867    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -0.4712    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    1.2313    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    0.6322   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -1.0647   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -2.1154    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -1.5777   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822   -1.6307   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.8612   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805    0.8711   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527    2.0465   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -0.6080    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    1.1064    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -1.1008   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15450

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 7 8 hydrophobe
5 2 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00003C5A00000001

> <PUBCHEM_MMFF94_ENERGY>
4.2291

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17095243614006301520
12932764 1 18261384559804128321
14325111 11 18412825793734510122
190213 19 17989486325171294736
1986462 14 18410294717951519511
20211469 26 16988841665898999280
20645477 56 18335138649055648477
20711985 327 14549016606525985584
22485316 2 18411133628439120450
23402539 116 17967526870583474638
3248919 1 17775571935260990664

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.88
0.97
0.9
6.2
0.16
-0.04
0.3
1.67
-1.08
0.16
-0.16
-0.09
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.292

> <PUBCHEM_SHAPE_VOLUME>
118.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$