11583
  -OEChem-04262423373D

 19 18  0     0  0  0  0  0  0999 V2000
    1.6739   -1.3264   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.2323   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    0.5771   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    0.6796   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183   -0.3271    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -0.0972   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    0.7263    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -0.8847   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.8889    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    1.2416    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    1.2114   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.3057   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.3319    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -0.9505    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338    0.2726    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -0.9853   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    1.3584   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    1.3427    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    0.0660    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  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
M  END
> <PUBCHEM_COMPOUND_CID>
11583

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
4 0.06
6 0.45
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00002D3F00000001

> <PUBCHEM_MMFF94_ENERGY>
0.0163

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17312819398695360781
12932764 1 17203317906145666777
14325111 11 18410856542839748005
14390081 3 18343581854078483064
23552333 60 18342738473136393810
23552423 10 18190183386323776819
29004967 10 18260270741408232456
3248919 1 17095814256235632901
5460574 1 9295290542882890597

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
5.13
1.01
0.6
1.99
0.17
0
-0.14
0.09
-0.38
0
0.02
-0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
243.213

> <PUBCHEM_SHAPE_VOLUME>
91.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$