9307
  -OEChem-05042400543D

 28 28  0     1  0  0  0  0  0999 V2000
    2.5364   -1.5448    0.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    0.5504   -0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -1.5535   -1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -1.5213    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599    1.1683   -0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    1.0576    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    0.5850   -0.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1316    0.9185    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323   -0.2593    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    1.9716   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -0.3878    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    1.8432   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    0.6635   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -0.9229   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -2.5686   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895    0.5115    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    2.1145    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.8924   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187   -1.0790    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    2.8929   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    2.6698   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    2.1849   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.9521    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    1.3737   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -2.5255   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -2.2178   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -2.8909   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873   -3.4231    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  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
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9307

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
13
28
5
4
31
25
19
14
27
15
22
23
29
10
2
21
24
6
12
33
11
34
32
3
20
8
17
16
30
9
7
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 0.08
14 0.66
15 0.28
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.36
23 0.36
24 0.45
25 0.5
3 -0.65
4 -0.57
5 -0.99
6 0.14
7 0.33
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0000245B00000001

> <PUBCHEM_MMFF94_ENERGY>
40.9877

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339927137932103991
10922523 26 18261949665815470173
116883 192 18051129194567926540
12932764 1 17988639765600296705
14576447 43 18339076102667118599
15375462 189 18271813487807515339
15442244 35 18266741281501801257
15757776 16 18334009519132516864
15775835 57 18333734615260856765
16945 1 18265607873875885729
18186145 218 17386001741462250067
18619055 16 18340199704966859297
19422 9 18409450280437153075
20645476 183 18412546530887633231
20645477 70 18335698304547419175
23402539 116 18186796972779256624
23402655 69 18260548900718066205
23463225 33 18341048515032220279
23552423 10 18338514269663656941
23559900 14 18060416924555555976
23598291 2 18337957770729924433
2871803 45 18193550301735099359
3312278 4 18413110575846744169
34934 24 18409443661586991032
58051976 100 18409451405829633853
7364860 26 18341889714626646416
90525 40 18272934925317222855

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
6.08
2.34
0.86
2.31
0.82
0.01
1.32
-0.68
-0.89
-0.29
0.02
0.07
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.301

> <PUBCHEM_SHAPE_VOLUME>
161

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$