21604863
  -OEChem-05241313343D

 27 27  0     1  0  0  0  0  0999 V2000
    3.6053   -0.2402    0.1001 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -0.6501   -0.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732    1.1901    0.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    2.8678   -0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -0.8714    1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -0.1146   -0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -2.9461   -0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -1.2461   -0.8399 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.7454    1.5302 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1748    1.1714   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.8102   -0.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2366    1.5968    0.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0220   -0.6178    0.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1819    0.6979   -0.5448 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1564    0.7575    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -1.6598   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    0.9520   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    1.7439    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    0.9342   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499    0.4258    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558    1.7763    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066   -1.5224   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203   -1.6268   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    2.1396    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    2.7421   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -1.8348    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -3.5929   -0.7917 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
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 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
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  CHG  2   8  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21604863

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
30
31
34
14
42
27
6
12
7
38
35
46
41
4
13
40
23
18
33
39
19
10
36
8
28
9
43
15
44
37
11
26
20
17
5
45
25
29
3
2
24
32
47
21
22
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.37
10 -1.03
11 0.28
12 0.28
13 0.56
14 0.28
15 0.28
16 0.28
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.55
7 -0.68
8 -1.03
9 -1.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
5 2 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0149A9FF00000001

> <PUBCHEM_MMFF94_ENERGY>
45.1532

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.159

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411700985018977246
11132069 177 18341890783936138520
12932764 1 17822007563172579892
13024252 1 17095244705223530197
13296908 3 18343021086558908494
15669948 3 18334856095640823524
16945 1 18338509738573432013
18186145 218 16660649587428905444
19050596 39 18260264162104014408
20281407 28 18342460365471954624
20281475 54 18413108385597838102
20442098 301 18408600336527007586
20524608 308 18339640023430711917
20871998 184 18341899593030081391
21452121 199 17622426669056813495
23402539 116 18272926116766625253
23557571 272 18202013156692093332
23559900 14 18343581811893441348
559249 180 17827353277153949050
9709674 26 18343304726041309918

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
7.27
2.32
0.96
8.07
0.14
-0.29
1.71
-0.36
-2.1
0.4
0.18
0.21
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.501

> <PUBCHEM_SHAPE_VOLUME>
169.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$