72
  -OEChem-10152314303D

 17 17  0     0  0  0  0  0  0999 V2000
   -2.2020    1.8803    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -0.7136    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.9893    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    1.2781   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.0540   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    1.0307   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    0.8134    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -1.3559   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -0.4886    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -1.5733   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    0.1723   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    2.0508   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -2.2288   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -2.5926   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    1.5456    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -1.6729    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -0.8258    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.63
12 0.15
13 0.15
14 0.15
15 0.45
16 0.45
17 0.5
2 -0.53
3 -0.65
4 -0.57
5 0.09
6 -0.15
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0000004800000001

> <PUBCHEM_MMFF94_ENERGY>
28.6331

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18336835302671133059
12897270 3 18410291414984505855
12932764 1 17561077042540958214
13380535 76 18194679268264006191
14325111 11 18410575067668014436
16945 1 18338797939104723367
193761 8 17906452121806557059
19973954 147 18410857668058070932
20871998 184 18129105700211345943
21040471 1 18338798914115034084
23402655 69 18196635334511613901
23552423 10 18333170557343035926
2748010 2 18339081488582254237
369184 2 18342455962840410370
5084963 1 18272652337590515546

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
4.24
1.7
0.58
1.19
0.16
0
0.25
0
-0.41
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.298

> <PUBCHEM_SHAPE_VOLUME>
113.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
