11848
  -OEChem-06042102343D

 20 19  0     1  0  0  0  0  0999 V2000
   -2.3731    0.9579   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -0.9560   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.6940   -1.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.6960   -1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.3941    0.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6637    0.3920    0.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4455   -1.9072    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    1.9049    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -0.0859   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    0.0864   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -0.1103    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    0.1071    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -2.4269    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -2.1620    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -2.3082    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    2.3073    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    2.4250    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    2.1577    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    1.1506   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.1467   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  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
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11848

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
12
16
20
5
7
4
10
18
19
2
3
13
11
17
6
9
14
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
19 0.5
2 -0.65
20 0.5
3 -0.57
4 -0.57
5 0.06
6 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 hydrophobe
1 8 hydrophobe
3 1 3 9 anion
3 2 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00002E4800000001

> <PUBCHEM_MMFF94_ENERGY>
14.0344

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11014321172695713163
137420 1 14303497081878226587
20653085 51 16951433012231775396
21040471 1 18113889498627588169
21922407 69 14347181541958864873
24536 1 17897156034134329572
29004967 10 14045732733833293663
5084963 1 17313927706432002875

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
2.52
1.65
1.3
0
0
0.2
0
0.79
0
-0.61
0
0
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
350.178

> <PUBCHEM_SHAPE_VOLUME>
110.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
