51382056
  -OEChem-04262414563D

 32 31  0     1  0  0  0  0  0999 V2000
   -1.5806   -2.0665    0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.4180   -1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    0.2808    0.2730 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2518    0.2641    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -0.2596   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    1.2401   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -0.3469    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    0.7274    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -1.1317   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    2.6993   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    1.0109    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -0.9999   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    1.2700    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -0.3721    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.2600   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    0.3806   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    1.2128   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    0.8718   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -0.9952    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    1.7107    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    0.0257    2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878    0.7727    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    3.1516    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.8101   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    3.2764   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    1.7399   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    1.4108    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    0.9262    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -0.4014   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -1.1079   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -1.9979   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -2.9512    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51382056

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
6
26
25
18
17
22
4
24
23
8
15
2
16
3
7
21
19
5
10
13
11
20
12
9
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
3 0.06
32 0.5
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0310072800000001

> <PUBCHEM_MMFF94_ENERGY>
21.2307

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.591

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17470720010078132469
12423570 1 12690482613251521997
12716758 59 18337102346446511192
12932764 1 18335986372483331330
13024252 1 16950289485736834769
16945 1 18187364315930190936
19837323 101 18043242449175226761
20645477 56 18336545998063915796
20711985 344 18337373994506328673
21524375 3 17393310019132629005
23557571 272 18410287047493759408
3248919 1 17560510725596934066
369184 2 18410854343563278560
8030462 33 17603862274256966466
81228 2 18335414673254636849

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.97
2.11
1.21
5.71
0.53
0.05
-0.49
-0.12
-1.39
-0.45
-0.5
0.05
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.178

> <PUBCHEM_SHAPE_VOLUME>
148.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$