107794
  -OEChem-04252406113D

 26 26  0     1  0  0  0  0  0999 V2000
   -0.2633    2.4409   -0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -2.0165    0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -0.1841   -2.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    0.2641   -0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -1.9171   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    0.3332    0.9121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    0.1511    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    0.3775    0.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0723    0.1913    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    1.3350    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -0.9330    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -0.9125    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    1.3554   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -0.7169   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    0.2317   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -0.8104    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    0.9180    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    1.3509   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.8254    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    2.2471   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -0.5734    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609    0.4382    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    3.1317   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -2.7099    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -0.8762   -2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    1.1344   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107794

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.08
11 -0.15
12 0.08
13 -0.15
14 0.66
15 0.08
19 0.15
2 -0.53
20 0.15
21 0.36
22 0.36
23 0.45
24 0.45
25 0.5
26 0.45
3 -0.65
4 -0.53
5 -0.57
6 -0.99
7 0.14
8 0.33
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 donor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 cation
1 6 donor
3 3 5 14 anion
6 9 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
25

> <PUBCHEM_CONFORMER_ID>
0001A5120000000F

> <PUBCHEM_MMFF94_ENERGY>
31.5267

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.733

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17915150504107166737
12500047 106 16271934757261880685
12932764 1 18273494559176213488
13764800 53 14851875908119099469
13839132 238 15213284305936700815
14128692 85 18130506443464511681
14576447 43 18340203110712700151
14993402 34 18272655623615140705
15775835 57 18333736839964160855
16945 1 18334574668077766184
17844478 74 17022912241741972913
18175812 5 14117796916377408160
18186145 218 18188491384305748932
20361792 2 18271515455447067789
20645476 183 18272377485843986335
22802520 49 16733814268968688975
23114952 82 17168439164167274742
232386 152 17489867167446322403
23402539 116 18411985767515618572
23419403 2 14717535412394375448
23559900 14 16200157565086430972
2748010 2 17757574197573351584
353137 74 17967812704561964288
528886 8 18408327695823096072
63268167 104 18335136509581264128
74978 22 18271518797306085805
77492 1 18130795559425405913

> <PUBCHEM_SHAPE_MULTIPOLES>
274.37
5.46
1.78
1.22
0.05
0.12
-0.29
-1.24
-0.92
0.49
-0.03
-0.77
-0.11
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.683

> <PUBCHEM_SHAPE_VOLUME>
154.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$