123932
  -OEChem-09032120473D

 26 26  0     0  0  0  0  0  0999 V2000
    3.0579    0.3927   -0.5072 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -0.0374    0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -2.3310   -0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    0.1400   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -0.5237   -1.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    1.8217   -0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071    0.4140   -1.0522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -0.0296    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -0.0348    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    0.3924   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -1.1911    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    1.1164    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -1.1961    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -0.0448    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    1.1114    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -1.0266    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    0.6423    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -0.2959   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    1.3890   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -2.0911   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    2.0241    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    2.0115    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720    1.0501   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728   -0.5073   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -2.1651    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.4953    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123932

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.67
10 0.27
11 -0.15
12 -0.15
13 0.08
14 0.08
15 -0.15
2 -0.27
20 0.15
21 0.15
22 0.15
23 0.36
24 0.36
25 0.45
26 0.5
3 -0.53
4 -0.68
5 -0.65
6 -0.65
7 -0.99
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
4 1 4 5 6 anion
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0001E41C00000003

> <PUBCHEM_MMFF94_ENERGY>
26.0014

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18271807874354168953
11769659 78 15052014550497932317
12119455 92 17603862308221215222
12251169 10 8430309147874503465
12616999 72 18410564068705292231
12670546 177 18271521009156312509
13705890 14 14979954778589773552
14911166 2 18272366490606077401
14993402 34 18408887347220664609
15209294 21 13695858212959322933
15775835 57 17822297928625987780
16945 1 18342740710803766643
18186145 218 18337123331445781208
187816 3 18273496779600296401
19026448 4 16805328773271980131
19026448 5 16443338802005874867
200 152 16200436862082153992
20201158 50 17703240576287583234
20645476 183 18114179786793313962
20871999 31 18198620124138999679
21256008 61 16845568734005774521
21293036 1 18343302578393754449
21501502 16 18054509106423289937
21637258 2 14692563291382326213
22485316 2 15913333463663235457
23114952 82 18046058264394799679
231179 274 17749105578062935919
23402539 116 18059858333561332288
23402655 69 18270388396743190893
23557571 272 17022917752422208731
23559900 14 18129948987813576552
25147074 1 17984704420348050163
2748010 2 17983007044866933739
3060560 45 18409443691498385271
3071541 37 18336823100595107763
4047638 21 16225762978651631537
4990 188 17918273156105683901
58051976 378 18410855438901271255
76465 3 16630251286144550014

> <PUBCHEM_SHAPE_MULTIPOLES>
278.21
7.9
1.49
1.15
3.7
0.41
-0.23
-1.8
-3.79
-0.59
0.06
0.13
-0.16
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.937

> <PUBCHEM_SHAPE_VOLUME>
163.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$