14466466
  -OEChem-04232407493D

 25 25  0     1  0  0  0  0  0999 V2000
    1.2967   -1.5470    0.4436 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    0.5753   -1.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596    0.2766    0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    2.0805   -0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    1.0106    0.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -1.1341   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.1803    0.6353 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6729    0.1692    0.9325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3680   -2.2378    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.9952   -1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    0.6546    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    0.9671    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    0.0121    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2003    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    1.3021   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -2.3168    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -2.0719   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427   -3.2151   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -1.9344   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -0.7540   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -0.2113   -1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097    0.0405    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639    1.6941    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.8917   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185    0.7759   -0.1977 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>
14466466

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
1

> <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>
00DCBDA200000001

> <PUBCHEM_MMFF94_ENERGY>
24.0945

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.728

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17979623542313227117
10353120 184 18050283962120775606
12138202 97 18409448102693860599
12716758 59 18342182171934751666
13024252 1 17750228269666287706
13380535 21 18339655489555522210
14817 1 13381848592197635733
15775835 57 18343016670747199632
16945 1 18410570712512985353
20511035 2 17836905829205483169
21028194 46 18342453695145144456
21040471 1 18340195306851594850
22802520 49 18200888352175932310
23235685 24 17988925548197181241
23419403 2 16975404504295026907
23552423 10 18048876286678922739
241688 4 15962869417379244811
2748010 2 18193834838711976257
5084963 1 18127683834023356579
528862 383 18116705223373707866
68250623 7 18412539881993818299

> <PUBCHEM_SHAPE_MULTIPOLES>
228.21
3.61
1.99
1.1
1.2
0.42
0.41
-1.27
0.08
-0.91
0
0.24
0.17
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.449

> <PUBCHEM_SHAPE_VOLUME>
140

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$