61284
  -OEChem-09042107203D

 29 29  0     1  0  0  0  0  0999 V2000
    4.1179   -0.1815    0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -0.6739   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    0.1200   -0.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1771    1.5529    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    0.4447   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -0.4478    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    1.6506    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -1.7576   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -1.3139    1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    0.1947   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    0.4117   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    0.1661   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    2.2862   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    1.7207    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -1.4700   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -0.5251    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451    2.5890    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -2.4756   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -2.3191   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   -1.3268   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -1.7662    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -2.1106    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563   -0.5792    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    1.1289    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613   -0.4369    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -0.3021   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    0.4916   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    1.4201    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -1.0630   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  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
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61284

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
4
6
5
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 0.28
17 0.15
2 0.14
29 0.4
4 0.14
5 -0.28
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 8 9 hydrophobe
5 2 3 4 5 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000EF6400000002

> <PUBCHEM_MMFF94_ENERGY>
24.3823

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8046791649475145531
13024252 1 17675925404164847367
14325111 11 18338798892661504548
14713566 1 18343858931314325955
14993402 34 18343292674383740949
15310529 11 14346061027988367176
16945 1 18342444942070464333
193761 8 17836363027244477021
20645476 183 17605297205461033870
20871998 184 18272657882324950431
21501502 16 18126563663492331221
23235685 24 18113896056889687642
23402539 116 18130495362580925965
23402655 69 18123451810476010365
23552423 10 18047188836851637108
2748010 2 18123467456012649301
366044 4 18341331115495980415
369184 2 17385442128814449124
5084963 1 18187929417715156989
528862 383 17168976790476385458
528886 8 18201995508813768647
6333449 129 18272928332157249484
68250623 7 17981605176163069631

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.63
1.64
0.92
4.08
0.03
0.13
0.23
-0.1
-0.67
-0.05
-0.23
-0.41
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.797

> <PUBCHEM_SHAPE_VOLUME>
135.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$