725
  -OEChem-06042102293D

 25 24  0     0  0  0  0  0  0999 V2000
    3.8831   -0.6542    0.0704 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7177    1.3082   -0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    0.0012    0.0123 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9895   -0.8608   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    0.0433   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    0.9477   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -0.8916   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    0.8092    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   -0.7553   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -1.5330    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -1.4600   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558    0.6979   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    0.6816    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    0.3727   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    1.4034   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351    1.7436   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -1.5639    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663   -0.2604    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -1.4627   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    0.1386    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    1.6222    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262    1.2477    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -1.3615   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -1.4518    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
725

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.9
10 0.91
2 -0.9
3 -1.01
4 0.5
6 0.5
7 0.5
8 0.5
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 cation
3 1 2 10 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000002D500000001

> <PUBCHEM_MMFF94_ENERGY>
26.4554

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.352

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16660651773108381493
11062470 55 8430319034472656294
12162725 195 18202286904943419512
124424 183 17749378214329254292
12932764 1 18113620066760410738
14144814 61 18342175536125935370
14325111 11 18410011043935748454
14390081 3 18113893849302936309
190213 19 17988924461628373390
21028194 46 18408041822905466422
23402539 116 17632568345214781397
3248919 1 17988923349231928294
57812782 119 18187359947811372234

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
6.39
1.15
0.93
3.31
0.12
0.05
-0.33
0.1
-0.15
-0.03
-0.75
0.29
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
345.174

> <PUBCHEM_SHAPE_VOLUME>
122.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
