16698
  -OEChem-04242406313D

 28 27  0     0  0  0  0  0  0999 V2000
   -0.5640    2.4695    0.0104 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -1.7183    0.0149 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.7495    0.0108 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    2.3531    1.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    3.8814   -0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -1.3253    1.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355   -1.8318   -0.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -0.9903    1.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -2.0390   -0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176    2.3713   -0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -2.9458   -0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    0.5643   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.0115   -0.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    1.2828   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -0.2097   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -1.1012   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.3873   -1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.6412   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    0.4247   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -0.2822   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -2.0860   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -1.1485   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    2.9127    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    4.7145   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -2.0163    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -2.6131   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -0.8385    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707   -2.0751   -0.1194 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 10  2  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  2  0  0  0  0
  3 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16698

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.24
10 -0.7
11 -0.7
12 -0.7
13 -0.81
14 0.27
15 0.27
16 0.27
2 1.24
23 0.5
24 0.5
25 0.5
26 0.5
27 0.5
28 0.5
3 1.24
4 -0.77
5 -0.77
6 -0.77
7 -0.77
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 cation
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 4 5 10 anion
4 2 6 7 11 anion
4 3 8 9 12 anion

> <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>
0000413A00000001

> <PUBCHEM_MMFF94_ENERGY>
-32.704

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.093

> <PUBCHEM_SHAPE_FINGERPRINT>
14817 1 14461160477679426577
15309172 13 17473552352263593244
16945 1 18120668082238843254
20510252 161 18341326695805983634
20645477 70 17617086349797617775
20711985 344 18263645061137457702
20711985 365 18337953389874124422
21524375 3 17479728326003317020
23419403 2 17323460528058407300
23526113 38 17969491783435147811
23526114 1 17617940678367517319
23557571 272 18272095998293272654
23598291 2 17554619761328638935
23598294 1 18336837398377393922
2748010 2 18413382133759669388
305870 269 17258214597564630981
7364860 26 17763181736470366279
81228 2 18338798914072816779

> <PUBCHEM_SHAPE_MULTIPOLES>
283.02
4.04
3.98
1.14
1.46
3.07
0.54
-3.13
-0.03
-1.43
-0.02
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.533

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$