14466463
  -OEChem-05052416293D

 25 25  0     1  0  0  0  0  0999 V2000
   -1.3449    1.3625   -0.2511 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -0.2222   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -0.5152   -0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -1.5963    0.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.1263   -0.2359 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    1.1332    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -0.2160   -0.5450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6220   -0.4133   -0.5604 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5780    1.1222    1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    2.2707   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.9387    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -0.8605   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -0.1124   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -0.5153   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -1.9817   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282    1.0039    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    2.0655    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.3087    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    3.2442   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    2.1426   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    2.3151   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -0.8204    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -2.0013    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -0.5767    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -0.9262   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14466463

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
11 0.28
12 0.66
15 0.36
2 -0.68
24 0.4
25 0.5
3 -0.65
4 -0.57
5 -0.9
6 0.23
7 0.33
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00DCBD9F00000007

> <PUBCHEM_MMFF94_ENERGY>
21.7979

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18342179955747360363
10219947 1 17418097611090047319
12423570 1 9919724271627796432
12932764 1 16733530720108252311
14128692 85 18341339941421762692
14817 1 13879204259166017856
161256 15 18410852195963930276
16945 1 18335417984552738934
20645477 70 18340204215257903759
20653091 64 18412267267444410001
21028194 46 8358253739600584287
21040471 1 17766272463576819269
23552333 60 18270972339573621544
23552423 10 18263641925853127037
2748010 2 18340470180442829740
5084963 1 18342455954556443889
528862 383 18338793545379657308
528886 8 18120655996227583628
7364860 26 18200031883809693364

> <PUBCHEM_SHAPE_MULTIPOLES>
228.21
4.18
1.91
1.04
2.93
0.71
-0.37
-1.62
0.3
-0.81
-0.05
-0.38
0.18
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.983

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$