283829
  -OEChem-07212422503D

 22 23  0     0  0  0  0  0  0999 V2000
   -1.9984   -1.5846   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    1.2344    0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -0.4180   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    0.2679    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -0.6190   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    0.7468    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749   -1.0662    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462    0.2436   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999   -1.0508   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    1.6797    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349   -0.1165   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    1.2463    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -0.5636   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -0.9429    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311   -1.8099    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    0.1292   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    0.6152   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -2.1148   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    2.7432    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    1.9954    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902   -1.6541   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -1.1477    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  3  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
283829

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 0.09
12 -0.15
13 0.3
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.06
22 0.4
3 -0.34
4 -0.51
5 0.08
6 0.08
7 0.28
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 anion
1 4 acceptor
6 1 2 5 6 7 8 rings
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000454B500000001

> <PUBCHEM_MMFF94_ENERGY>
41.3205

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411976966647483584
11401426 45 18412537712923992381
12032990 46 18411705408454931642
124424 183 18334290981087350959
13024252 1 16081372942796867177
13214271 11 18343298167309328358
14325111 11 18410575067678492480
14911166 2 18409720756050143581
14993402 34 18409162203689552557
15219456 202 18201148970686179624
15536298 74 18270119140579406000
16945 1 18411421696074546849
17804303 29 18341615940162183513
200 152 17775277283910042055
20201158 50 18413389826035631183
20871998 184 18201721742965783463
21267235 1 18409739473016758146
21501502 16 18266746972518013277
23402539 116 18271798012686842047
23402655 69 18196636429585895005
23463225 33 18408040689197565574
23552423 10 18116431629804130493
23559900 14 18341610379102597226
2748010 2 18266734869268537557
3312278 4 18408041797045959531
43471831 8 18262234413652699770
528886 8 18411694379073809227
5493415 88 18339642372846316729
6333449 129 18341892974200608885
7364860 26 18125441057983984976
8809292 202 18188213224949059771

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
6.63
1.51
0.61
5.33
0.22
0
-1.26
-0.14
-0.66
0.05
-0.1
0
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
524.719

> <PUBCHEM_SHAPE_VOLUME>
135.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
