11357344
  -OEChem-04242419573D

 25 26  0     0  0  0  0  0  0999 V2000
   -4.1278   -1.6993    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    2.8742   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    0.1379   -1.1004 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1291    0.1368    1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    1.5191   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    0.5882    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261    0.1496   -0.0009 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8790   -3.2274   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    0.2662    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    0.2350    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -0.8529    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    0.2214   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    0.2203    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064    0.1783    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    0.1929   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.1919    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.7149    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    1.7446   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -2.1621   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    0.2333   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    0.2313    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061    2.3257   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    0.1831   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    0.1813    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746    0.7116   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  8 19  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
11357344

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.03
11 0.08
12 -0.15
13 -0.15
14 0.13
15 -0.15
16 -0.15
17 0.62
18 0.69
19 0.49
2 -0.57
20 0.15
21 0.15
22 0.37
23 0.15
24 0.15
25 0.37
3 -0.52
4 -0.52
5 -0.54
6 -0.49
7 0.91
8 -0.56
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 donor
1 8 acceptor
6 10 12 13 14 15 16 rings
6 5 6 9 11 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00AD4CA000000001

> <PUBCHEM_MMFF94_ENERGY>
53.44

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.871

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18114178666386760272
12236239 1 17675924296189995973
12500047 106 18413103953170560950
13140716 1 18049728713381417355
13581323 91 18410008861976363030
13760787 5 16153430532824716468
13862211 1 18266458901115731175
15042514 8 18265339589419649939
15375358 24 17917992780688151614
16752209 62 18337098043105707747
16945 1 18338797922436674019
17804303 29 18341612667444427403
18186145 218 17988093187809019469
200 152 16443342096135027101
20510252 161 18343586252610167681
20645477 56 18411985745223383672
20645477 70 16558758893129185324
20871999 31 18413109467639699668
212916 134 18268977726896957400
23175994 123 17132120147211938696
23402539 116 18340760529190959983
23557571 272 18272662259403150564
23559900 14 18129387008264262518
23598291 2 17749118823794902876
43471831 8 18335417929230510275
465052 167 17753067265347363147
474 4 16952543635177797628
559249 180 18336261233384992658
573450 72 18261384534065908032
59755656 215 18411979174625404983
602551 16 18412261778935336346
7364860 26 17909828726516302279
77492 1 17676206870604507365
9709674 26 18343028804325632534

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
8.86
2.19
1.02
7.06
0.76
0
-1.61
0
-3.5
0.01
1.12
-0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.308

> <PUBCHEM_SHAPE_VOLUME>
185.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$