1051
  -OEChem-06042102303D

 26 26  0     0  0  0  0  0  0999 V2000
   -3.5764    0.1493   -0.3127 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    0.3328   -0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -1.3903   -0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093    1.2277    0.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195   -1.2666    0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -2.9595    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    0.2437   -1.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    1.9981    0.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391    0.4510    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -0.6125    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.2559    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -0.3722   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.9392   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    1.7257    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    1.2536   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -1.9759    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -0.6885    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281    1.0464    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    2.5976    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352    0.9463   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    2.3315   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    0.7612    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -2.1122   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -1.0648   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    1.3475    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -1.6568    0.5689 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  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1051

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
3
14
11
15
7
10
4
8
6
9
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.51
10 0.09
11 0.42
12 0.08
13 0.17
14 0.16
15 0.14
16 0.42
19 0.15
2 -0.55
23 0.06
24 0.45
25 0.5
26 0.5
3 -0.53
4 -0.77
5 -0.77
6 -0.57
7 -0.7
8 -0.62
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 acceptor
1 8 acceptor
4 1 4 5 7 anion
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000041B00000001

> <PUBCHEM_MMFF94_ENERGY>
6.7231

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.633

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410571768959064373
12119455 92 18040425625149711564
12553582 1 17761779459834877851
12730499 353 18259702281792485587
14251717 144 18411695474169163318
14576447 43 17988351676215662477
14911166 2 18341060709051243156
15442244 35 17980765935184922849
15757776 16 18342735187386081332
16945 1 18264499386257000170
18186145 218 18333453127388506137
19422 9 17989207032022146309
20645477 70 18343299232709410631
21499 59 18336264634318134828
21634736 98 17771893098446084095
221490 88 18409177601132095106
23402539 116 18201721764894560140
23402655 69 18341892974522810653
23557571 272 17022910017201984991
23559900 14 18127423448518373812
23598291 2 18130787789961546581
25 1 18408324388661276593
257057 1 17469593019466205866
2748010 2 18266198277824927938
2838139 119 16154857776174410206
3060560 45 18409722984842706236
3071541 37 18334299747358201726
543358 83 18268994172479792225
58051976 378 18412261765570269772
633830 44 18272099304669400405
77492 1 17632584833457223553
81228 2 16971381146377446850
81539 233 18114178635931683538

> <PUBCHEM_SHAPE_MULTIPOLES>
292.93
7.64
2.2
0.88
5.65
1.28
-0.16
-1.92
-1.9
-1.42
0.3
0.71
-0.1
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.09

> <PUBCHEM_SHAPE_VOLUME>
172.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
