58618371
  -OEChem-05042420373D

 19 18  0     1  0  0  0  0  0999 V2000
   -2.4213    0.1421   -1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    1.9193   -0.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    0.8586    0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.6458    0.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -1.4416   -0.8402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   -0.9940   -0.0739 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7017   -0.4491   -0.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3043   -1.5035    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    0.0930    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.7294   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.8267   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640   -0.1208   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -0.7232    2.0064 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -2.3351    1.3419 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -1.8718    1.7969 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -1.0769   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -2.2704   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    0.8502   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    2.6763    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  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  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  ISO  3  13   2  14   2  15   2
M  END
> <PUBCHEM_COMPOUND_CID>
58618371

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
2
13
12
10
6
9
7
5
11
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
16 0.36
17 0.36
18 0.5
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.06
7 0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 8 hydrophobe
3 1 3 9 anion
3 2 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
037E720300000001

> <PUBCHEM_MMFF94_ENERGY>
11.915

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.789

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13808081821226609602
12897270 3 17417521527316363453
137420 1 12657067179093636350
14128692 85 16988560160884060606
16945 1 18201433713779255980
21040471 1 18342747359191574828
21922407 69 15649875290617211092
23235685 24 18339652246802362097
241688 4 18196097637831509032
24536 1 18267318683903856105
5084963 1 18336256959259049481

> <PUBCHEM_SHAPE_MULTIPOLES>
177.34
2.63
1.61
1.16
0.43
0
0.11
-0.52
-0.18
-0.4
0.15
0.1
0.23
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
342.483

> <PUBCHEM_SHAPE_VOLUME>
106.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$