44370452
  -OEChem-04242407403D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.9978   -2.0297   -0.1547 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -0.1224    0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597    1.6664   -0.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    0.5359    0.1863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -0.3676    0.3994 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8504   -0.2662    0.4389 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7343   -1.5554   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    0.1093   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    0.5487    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    1.4810    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154   -0.4339    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -0.4612    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.4093   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -2.3381    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    1.3229    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    0.1526   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -0.5961   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    1.4889    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116    1.7578   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    2.2557   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    0.3962   -0.0570 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  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  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  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44370452

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
5
12
9
7
14
10
3
8
6
2
11
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
15 0.36
2 -0.65
21 0.5
3 -0.57
4 -0.9
5 0.5
6 0.33
7 0.23
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
02A50A1400000001

> <PUBCHEM_MMFF94_ENERGY>
7.936

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17043172134947712955
10149128 76 18410856572640937461
12716758 59 18271239533789269882
12932764 1 18126858320013459920
13380535 76 18411697669172089415
14325111 11 18411418431582845361
14390081 3 18413105061261690817
15775835 57 18261117412611723492
16945 1 18410860957760368098
18511873 20 18334852801633113706
19973954 147 18191588764031713236
20653085 51 18336275620786423208
21028194 46 18342458161953323819
21040471 1 18341609343187433875
23235685 24 18412538786781854393
23402655 69 18127115395898666925
23552423 10 18190457354051315826
2748010 2 18197219358851015670
5084963 1 18200314445344311450

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
4.45
1.89
0.69
0.43
0.51
0
-2.21
-0.09
0.36
-0.23
0.03
0.02
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.515

> <PUBCHEM_SHAPE_VOLUME>
120.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$