12046
  -OEChem-06042102343D

 20 19  0     1  0  0  0  0  0999 V2000
   -2.3272   -1.5568    0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -0.6702   -1.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -1.0683    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    0.9748   -0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.6174    0.5355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1172    0.8260    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -0.3360    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    1.8472    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -0.5803   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -0.0538   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    0.4005    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    1.0262   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    1.7331    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -1.2387   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   -0.5346    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    2.1163   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    2.7078    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    1.6558    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -2.3236    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466   -0.8746    0.0050 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  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  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>
12046

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
15
13
11
28
21
4
20
1
18
17
27
6
14
22
23
24
29
12
25
30
3
10
7
26
16
2
9
8
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
19 0.5
2 -0.57
20 0.5
3 -0.65
4 -0.57
5 0.06
7 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00002F0E00000005

> <PUBCHEM_MMFF94_ENERGY>
9.1689

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.639

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18334574685078098796
12932764 1 17846781836252082784
14325111 11 18409733950179133648
15310529 11 18412549842038243252
20279233 1 16702297915204758876
20871998 184 18131075935085602535
23552423 10 18334014965019335386
25610 137 18118977024728608577
3248919 1 18334569149034026890
369184 2 18186241714463409513
528716 315 18336837480045024236
8030462 33 18411416232796986196
9939556 21 18336549313614904160

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
4.88
1.52
0.87
3.46
0.19
-0.18
-0.5
-0.16
-1
0.12
-0.33
-0.14
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
344.882

> <PUBCHEM_SHAPE_VOLUME>
112.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
