68740
  -OEChem-08092309053D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.3683    1.6247    0.1243 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863   -0.7651   -0.0927 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.4625    1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    2.3207    0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    2.0384   -1.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -2.3344    0.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.7877   -1.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    1.9763    0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415    0.0091    0.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -0.7294   -0.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    0.1939   -0.4198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -0.1584    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -0.9986   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -1.3510    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    0.1873   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260   -0.7632    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -2.0702   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -0.8272   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -1.4181    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -2.1272    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    0.8142   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    3.2921    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    2.9585   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   -2.8777    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -1.0505   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987   -0.9802    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68740

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
7
6
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.24
10 0.05
11 -0.57
12 0.28
13 0.26
14 -0.3
15 0.04
16 0.08
19 0.4
2 1.24
20 0.15
21 0.15
22 0.5
23 0.5
24 0.5
25 0.5
26 0.15
3 -0.68
4 -0.77
5 -0.77
6 -0.77
7 -0.77
8 -0.7
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 15 cation
4 1 4 5 8 anion
4 2 6 7 9 anion
5 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00010C8400000001

> <PUBCHEM_MMFF94_ENERGY>
-42.5649

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.977

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18412272726426958040
11132069 177 18342175531598723056
13764800 53 17773597113767519072
14614273 12 18264487274006113893
14817 1 11658370669995510573
15375462 189 18260271884001746611
15775835 57 18117568327380340896
16945 1 18343867705790177683
18175812 5 15482674584590236166
18186145 218 17458061543113647350
200 152 18261663814330531246
20525323 117 18270396088153781750
21501502 16 18410015416413318664
23402539 116 18410566267121957935
23419403 2 18049685724832361612
23557571 272 18060143090177614352
23598294 1 18266178331632626906
2748010 2 18052253191667074250
353137 74 18114174186155543987
81228 2 18270128902549167273

> <PUBCHEM_SHAPE_MULTIPOLES>
285.92
5.34
2.14
1.2
1.88
0.89
-0.19
-1.84
0.04
-1.02
0.19
-0.33
0.11
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.699

> <PUBCHEM_SHAPE_VOLUME>
173.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
