73745069
  -OEChem-10171906593D

 27 28  0     0  0  0  0  0  0999 V2000
    2.3594    1.7957    0.9928 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5810    1.0920   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -2.2066    0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    0.8965    0.2751 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4868   -2.0795    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -0.5972    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    0.3248   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -0.0467   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -2.7388   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -0.9161   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873   -0.1180    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    1.6793   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    1.2260    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    2.1262   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -0.4376    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194   -2.2402    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -2.6167   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -0.5861   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    0.8600   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -3.8152   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -2.6322   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -2.7975    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.8064    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728    2.4075   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    1.5649    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    3.1749   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797   -0.9228    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  2  3  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
73745069

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.52
10 -0.04
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.05
2 -0.52
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.87
4 0.84
5 0.14
6 -0.14
7 -0.14
8 0.28
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 cation
1 3 donor
6 6 7 11 12 13 14 rings
7 3 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
046542AD00000001

> <PUBCHEM_MMFF94_ENERGY>
50.837

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.606

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18047752603165368645
10967382 1 18337953389852687413
12251169 10 18188481376936938834
12382932 28 18334863813839511915
13380535 21 18411146817993575094
13380535 76 18337949000338264007
13764800 53 18409735096465877465
13897977 150 18265892450314901653
14648413 74 17904482896417711937
15775835 57 18410016537241144168
16945 1 18338229483024321135
17804303 29 17974013846836799271
20510252 161 18198065978382874635
20528008 55 18409162204058986493
20871998 184 18338525247784837775
21501502 16 18410567358080496299
21524375 3 18412539886204207599
21639500 275 18050827945788664549
22112679 90 17405729441281856855
2334 1 18409446955842328597
23388829 49 17904760338346460671
23402539 116 18127682949566562087
2748010 2 18117850906258339087
44154327 71 18261683639583084605
458136 41 18267888102183630763
7097593 13 17969761022282128418
7364860 26 18053102826429602647
81228 2 17978216481068119322

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
4.99
2.7
0.85
0.87
1.1
0.02
-2.92
-0.75
-0.09
0.02
0.17
-0.13
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.296

> <PUBCHEM_SHAPE_VOLUME>
159

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$