6950721
  -OEChem-04262410203D

 28 27  0     1  0  0  0  0  0999 V2000
   -2.9346   -0.8972   -0.8949 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8062    0.6186    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.1071   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    0.8432   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -0.0279   -0.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4997    0.9989   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -0.4164    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -1.1056   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    0.8470   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -1.0835    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    0.1157   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    1.5572   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    1.4578    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -0.5345   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    1.3499   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    1.8814    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    0.4660   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -1.2051    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306    0.3986    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479   -0.8373    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -1.9212   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.7965   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190   -1.5558   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    1.5811   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    1.4206    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878   -0.6254    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -1.5686    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -1.9090    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6950721

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
11 0.91
2 -0.9
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
006A0F4100000001

> <PUBCHEM_MMFF94_ENERGY>
31.7561

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.734

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17095240311086734669
11062470 55 18343023302245263364
12932764 1 17967247594150069021
13296908 3 15339115766630476207
14144814 61 17967532363224407289
14325111 11 17894910719853253473
15775835 57 17748827427385670154
170605 34 18187651340400475340
18186145 218 18113900446340996069
20201158 50 18412548716894013774
20279233 1 16988553606874541423
20645477 70 17531512205546629547
21028194 46 16805322171548543131
21293036 1 18040720293901958661
23235685 24 18410009953188154612
23402539 116 18335411370714709348
23402655 69 18412546487605852141
3248919 1 18343294868827231367

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.2
1.17
1.06
2.63
0.08
-0.1
-0.86
-0.08
-0.45
0.08
-0.29
0.29
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.766

> <PUBCHEM_SHAPE_VOLUME>
135.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$