779
  -OEChem-05142400073D

 17 16  0     1  0  0  0  0  0999 V2000
    3.3051    0.5217   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    1.5620    0.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -0.3314   -0.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -1.7834    0.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -0.3603    0.4866 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8911    0.3584   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.2214    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    0.2544   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -0.2633    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    1.4196    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    0.3633   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -0.1968    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419   -1.2583   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.9030   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -2.2128    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414    0.1089   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    1.9568    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
779

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
16
10
17
5
11
13
4
9
15
8
12
7
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
14 0.36
15 0.36
16 0.4
17 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.33
7 0.28
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000030B00000001

> <PUBCHEM_MMFF94_ENERGY>
5.2146

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18202274814504921309
14325111 11 18409730629873910720
14390081 3 18412543228078959248
16714656 1 18409729581711986411
20653085 51 18200328605930594672
21040471 1 18410291385120279330
23552423 10 18194399991910111610
23552449 1 18195528331463555162
29004967 10 14836119978848188458
5460574 1 9727637206653669544

> <PUBCHEM_SHAPE_MULTIPOLES>
142.05
3.88
1.26
0.68
2.36
0.22
0
-0.87
0.64
-0.47
-0.11
-0.07
0
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
260.87

> <PUBCHEM_SHAPE_VOLUME>
89.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$