9877098
  -OEChem-05092405283D

 30 29  0     1  0  0  0  0  0999 V2000
   -0.1717    1.7368   -0.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.4856    0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -1.5448    0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559    0.8928    1.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -0.4035   -1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -0.3572   -0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    0.4928    0.1126 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1796   -0.2367   -0.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4036   -0.3233   -0.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    0.5824    0.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7008    0.4434    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431   -0.1435   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988    0.3466   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    0.7064    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.4505   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -0.5703   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.5281   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    1.3855   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    0.6790    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014   -1.0906    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    0.4610    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    1.5431   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -1.2981    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -1.2448    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -1.3235    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241    1.4485    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1726    1.2934   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756    0.5442    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9577   -0.2665   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.4510   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9877098

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
31
27
19
34
44
47
49
48
6
37
28
12
38
13
40
25
42
16
45
36
8
26
10
22
21
9
46
15
14
20
30
39
4
33
43
11
24
41
32
3
23
18
29
5
2
17
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.27
12 0.28
13 0.27
2 -0.68
22 0.4
23 0.4
24 0.36
25 0.4
26 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.9
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 cation
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0096B66A00000001

> <PUBCHEM_MMFF94_ENERGY>
25.9286

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.929

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18059853978501137993
12616999 72 17676491631183876194
12932764 1 18271228461532216853
13760787 19 16153712045928664427
14123238 8 15140683587894055093
14911166 2 18335707147547263886
14993402 34 18260831501239497725
15310529 11 15357685388341725423
17834076 25 18040436581695556229
18175812 5 18130504231667078646
18186145 218 18272643546193387073
20279233 1 18202568397469381318
20645477 70 17274829021730421622
20871999 31 17970076732079203366
22485316 2 16271921623214875630
23235685 24 18186235138910638318
23402539 116 18273206496199549773
23402655 69 18337664227443712437
265663 24 15267342911992414861
4990 188 18131073722855886767

> <PUBCHEM_SHAPE_MULTIPOLES>
233.21
8.08
1.21
0.94
5.67
0.05
0.05
-0.09
-1.04
-0.07
0.11
-0.85
-0.08
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.145

> <PUBCHEM_SHAPE_VOLUME>
145.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$