11118
  -OEChem-04242412593D

 26 26  0     0  0  0  0  0  0999 V2000
    2.0657   -0.1132   -0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    1.3858    0.2241 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0278   -0.7757    0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -2.4378   -0.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906    0.2616    0.2946 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9339    0.6531    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -0.0473    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.0378   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -1.1777   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    1.2010   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.0787    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    0.1601    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573    0.7067    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    1.2999   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    0.7585    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    1.6512   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437   -1.0659    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003   -0.1579   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    2.0964   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -1.9809    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    0.7915    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171    0.1823    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    1.7156    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    2.2809   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -3.2600    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -2.5146   -0.2816 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  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
11118

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.13
14 -0.15
19 0.15
2 -0.52
20 0.15
24 0.15
25 0.4
26 0.4
3 -0.52
4 -0.9
5 0.91
6 0.28
8 0.08
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 cation
1 4 donor
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002B6E00000001

> <PUBCHEM_MMFF94_ENERGY>
51.4312

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.676

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18409171004019467805
11401426 45 18409726262145482421
12119455 92 17489867129108115204
12251169 10 18335698377846693356
12346645 44 18200878378897809145
124424 183 17022901272427069533
13214271 11 18410854361080770933
13380535 76 18335425664134066915
13675066 3 18409732863383550646
14943859 89 17704068499668507886
15048467 5 14117807907536270539
15209294 21 18201728293018062065
15219456 202 18190739734870130047
15536298 74 18269559351452837406
16945 1 18262536839552979677
17846911 113 18413107260221629776
20374829 77 8142091953035672816
20510252 161 18343019952482327440
20645477 56 18342170103409128144
21119208 17 12175622897626913976
21293036 1 10879993553667537844
21637258 2 15141236688976017689
23402539 116 18342448261874417189
23463225 33 18186804668875224590
23559900 14 18270135551976050774
2748010 2 17973452001027070437
366044 4 18411698798685035298
4072396 5 18187355502636194025
42 15 18040150704488150032
43471831 8 18187925028411970722
449060 50 17704357684069381900
5104073 3 18265624186741957963
53812653 166 18341895173218739177
69090 78 18131910477127486910
7364860 26 18126568912137805750

> <PUBCHEM_SHAPE_MULTIPOLES>
260.54
8.24
1.61
0.79
5.92
0.65
-0.02
-2.2
-3.12
-0.55
0.07
0.33
-0.07
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.543

> <PUBCHEM_SHAPE_VOLUME>
151.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$