25273188
  -OEChem-05042417463D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.9763   -2.0292   -0.0095 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    1.7688   -0.0438 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0685   -0.2552   -0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    0.5327    0.1865 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.3733    0.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8701   -0.1957    0.4952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7523   -1.5290   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    0.0697   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511    1.5016   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -0.3316    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    1.3901    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    0.8315   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -0.3113    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -1.4565   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -2.2887    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -0.0064   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -0.5871   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    1.6345    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648    1.7534   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    2.2205   -0.4120 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
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  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 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
25273188

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
12 0.45
13 0.45
2 -0.9
3 -0.9
4 -0.91
5 0.73
6 0.4
7 0.23
9 0.91

> <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>
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>
0181A36400000001

> <PUBCHEM_MMFF94_ENERGY>
14.5657

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17041765859575761483
10149128 76 18410854382170706205
12716758 59 18341328997702680715
12897270 3 18412824685675139181
12932764 1 18264499540633229666
13380535 76 18410852136050743755
14325111 11 18410855485924378329
14390081 3 18409444795616365801
15775835 57 18259987054475846141
16945 1 18411702079855400794
19973954 147 18192434288489316708
20281407 28 9727635024799707751
20653085 51 18335710467567572057
21028194 46 18409452496418666643
21040471 1 18411974784524723779
23235685 24 18410851036517601233
23402655 69 18197765619305765429
23552423 10 18191023606824012266
2748010 2 18197221553653221898
5084963 1 18131070467170397443

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
4.48
1.91
0.68
0.52
0.38
0.02
-2.16
-0.56
0.3
-0.08
0.07
0.05
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.992

> <PUBCHEM_SHAPE_VOLUME>
120.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$