441457
  -OEChem-05062421253D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.3524    1.7869   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    0.0446    0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.3735   -0.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0828   -0.2575    0.4863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3285    0.1629   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -1.7779    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    1.0967    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -0.9583   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    0.9029    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -1.1521   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -0.2215    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.0177   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    0.1801    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   -2.0627    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -2.2071    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -2.2502   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    1.9715    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.6867   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.0550    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   -0.3050    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    2.1339   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.6251    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -2.0273   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -0.3729    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441457

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
2
5
6
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
17 0.15
18 0.15
19 0.36
2 -0.99
20 0.36
21 0.4
22 0.15
23 0.15
24 0.15
3 0.42
4 0.27
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0006BC7100000003

> <PUBCHEM_MMFF94_ENERGY>
23.3864

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17846500331120910678
10857977 72 18335979869348996098
12138202 97 18042388167199913093
12423570 1 8571845981014419876
12716758 59 18117275848322605146
15219456 202 18341326708574853956
15775835 57 15841548591437479322
16945 1 18335419062668632022
17844478 74 18411142432710679024
20201158 50 18341896272704136075
20281407 28 18334867112036992883
2748010 2 18267589181044690471
29004967 10 18273496749904699426
5084963 1 18411139134349784592

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.59
1.55
0.89
1
0.07
0
0.51
0.75
0.19
-0.02
-0.05
0.01
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.286

> <PUBCHEM_SHAPE_VOLUME>
125.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$