25271745
  -OEChem-05062420383D

 27 26  0     1  0  0  0  0  0999 V2000
    2.0667   -0.8178   -0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -1.8281    1.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -0.3278   -0.0694 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3303    0.1806    0.4085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2341    0.3461    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    1.5772   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -0.1672   -1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -0.8556    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -0.1620    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    2.0546    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -1.4040    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    0.2506    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    1.4323    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.1635    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    2.3041    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    1.5832   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    0.8766   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -0.5372   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -0.7473   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -1.2532    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417    0.1407   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786    0.2541    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    1.4450   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    3.0843    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    2.0404    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022   -1.8517    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -2.5689    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25271745

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
29
26
35
32
13
8
33
20
3
11
34
24
16
30
10
28
37
22
18
6
31
12
23
15
17
27
25
9
14
7
5
21
4
2
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.8
26 0.37
27 0.37
4 0.06
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 donor
1 7 hydrophobe
1 9 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01819DC100000001

> <PUBCHEM_MMFF94_ENERGY>
15.485

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.623

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16264106152915080032
12897270 3 15502672450673963339
12932764 1 18260834787179583879
137420 1 14301774748400142712
161256 15 18410014312369333812
170605 34 18198908191515852609
20653085 51 17198843069835637144
20653091 64 18413394219660464313
20711978 78 18335691733009891207
21040471 1 17977107091205492568
21061003 4 18190729856630193010
23235685 24 18192709175007638656
23552333 60 18201722863904852929
23552423 10 18341328980886723719
23552449 11 18410009918707006147
29004967 10 18334573490934850338
5084963 1 17274551923172397651
528862 383 18412542149788726465

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4
1.72
1.11
3.25
0.3
0.34
0.31
-0.5
-1.75
-0.32
0.14
-0.25
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.525

> <PUBCHEM_SHAPE_VOLUME>
124

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$