13891339
  -OEChem-04242421473D

 31 33  0     0  0  0  0  0  0999 V2000
    2.6900    2.4156    0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -2.7247   -0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669   -2.0171    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -0.5362    0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    0.7632   -0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500   -0.3822    0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    1.7018    0.5961 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162   -1.0770   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    0.2583    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -0.1156   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655   -1.9557   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    1.2379    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -1.4691   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063   -1.5485   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    0.4558   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    0.7547    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   -0.5426    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632    1.7692   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034    0.1243    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    2.2540   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118    1.4224   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560   -0.7882    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -3.0133   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -2.1538   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -0.9112    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    2.4214   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674    3.2774   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2299    1.7968   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    2.6652    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    1.4401    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804   -2.6306    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 31  1  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 15  2  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13891339

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.31
11 -0.15
12 0.47
13 -0.15
14 0.47
15 0.31
16 0.11
17 -0.14
18 -0.15
19 0.4
2 -0.57
20 -0.15
21 -0.15
22 0.63
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.65
30 0.4
31 0.5
4 -0.57
5 -0.62
6 -0.62
7 -0.9
8 0.09
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 3 4 22 anion
6 5 8 9 10 11 13 rings
6 6 15 18 19 20 21 rings
6 8 9 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00D3F70B00000001

> <PUBCHEM_MMFF94_ENERGY>
65.6671

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.008

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336536236014813232
10608611 8 18337667503971230045
11045977 3 18335985285619429871
11370993 144 18269848519058476961
11405975 8 18266177232189583697
11552529 35 17917148437573927495
12107183 9 17694791726722804001
12236239 1 17132117948372974241
12403259 226 18336543807298201228
12403259 415 18410011005159912100
12507560 40 18410291389336112421
12730499 353 18341618135570979730
13140716 1 17907577278473177913
13675066 3 18342170046925544494
14341114 176 18410580561073565449
15196674 1 18410854317698672077
15475509 35 17241314786530110778
15961568 22 17604154813128227892
17349148 13 15936417732063851091
17844677 252 18341057315293537777
1813 80 17022625264553415133
18222031 100 16877666755343524559
200 152 17988352690297500909
20645477 70 18201158750463869150
20681677 76 18336540534638376341
21033648 29 18200578259389465409
21065198 57 18337390422729946501
21065199 12 18409728434955893813
21065201 7 17822570499782104833
21267235 1 18342182125064885198
21682296 61 17986961738900032678
22122407 14 17060072471002240009
221490 88 18339082584010171030
22854114 59 18413670214206072897
23402539 116 18113612426504143079
23557571 272 17894345571277737565
23559900 14 18336261228361550725
350125 39 18338800121307026796
3545911 37 18341894108541525384
4073 2 18187370943223231531
4214541 1 18336828593958285093
5104073 3 18338515231514649537
5283173 99 17968645027028819205
7495541 125 18335986389499825958
77779 3 18410010992274919101
9709674 26 18335706039646473235

> <PUBCHEM_SHAPE_MULTIPOLES>
414.33
12.08
2.49
0.75
5.16
0.02
-0.01
0.39
2.51
-0.91
-0.11
0.21
-0.01
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.582

> <PUBCHEM_SHAPE_VOLUME>
215.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$