30
  -OEChem-05072407173D

 17 16  0     0  0  0  0  0  0999 V2000
   -3.6834   -0.3827   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.6289   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    0.3134   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -1.7188   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -0.3606    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    0.3043    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -0.3090    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    0.4062    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    0.4106   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -0.2924    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    1.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -1.3935    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -2.3359   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957   -2.1137   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    1.4946   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -1.3944    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126    0.1416   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  3  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  3  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.5
11 0.15
12 0.15
13 0.4
14 0.4
15 0.15
16 0.06
17 0.5
2 -0.57
3 -0.57
4 -0.9
5 0.11
6 -0.15
7 -0.15
8 0.71
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000001E00000001

> <PUBCHEM_MMFF94_ENERGY>
18.6434

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17561083605303766496
12932764 1 17346021316774912406
14144814 61 18335136462547613976
14325111 11 18410856512410999554
190213 19 17458065958487343882
20279233 1 17917719006709297638
20645464 45 18201444670446602015
20645477 70 17131561540171937518
20719005 15 18410575089343187562
23402539 116 18343012299013694645
366044 4 18410573977105173347

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
7.33
1.14
0.58
5.4
0.09
0
-0.79
0
-0.93
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
355.915

> <PUBCHEM_SHAPE_VOLUME>
109.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$