126982
  -OEChem-05221306383D

 33 33  0     1  0  0  0  0  0999 V2000
    0.4269   -2.1259    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    3.3887    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328   -0.0442   -0.6047 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8164   -1.9781   -0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713   -1.2835    0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -0.7252   -0.3720 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0431   -0.8242    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -0.5418   -0.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7662   -0.0712    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.7612    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.3151    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -0.9473   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -0.0483   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    2.0279    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    1.3463   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -2.7485    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    4.0213    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -1.9062    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -0.5437    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    0.5227   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.7970    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265   -0.7957   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942   -2.0023   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -0.3463   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    1.9327   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -1.0423    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744   -2.2838    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -2.7624    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -2.2420    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -3.7821    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    3.7697   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    5.1019    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    3.8095    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
126982

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 -0.15
13 0.13
14 0.08
15 -0.15
16 0.28
17 0.28
2 -0.36
21 0.15
25 0.15
26 0.36
27 0.36
3 -0.52
4 -0.52
5 -0.99
6 0.91
7 0.14
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 cation
1 5 donor
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001F00600000002

> <PUBCHEM_MMFF94_ENERGY>
64.3013

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.7

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18267868267992905373
10967382 1 18266745868553208096
11578080 2 17559651989503853089
11680986 33 17980206605941465176
13140716 1 18410855430185373136
13380535 76 17618211149717357641
14648413 74 17760934338940013864
15490181 8 17547276161509743689
15852999 172 17330243565661426697
15906896 17 17693927506431062989
16945 1 18051981603626029265
193761 8 17904768773667348786
20645477 70 18196360628123890607
21029758 11 18339365265904392240
21041028 32 18340497733111701137
21501502 16 17902796262882158442
21524375 3 17182479132831888033
21634736 98 17984129641812596159
21639500 275 18051120690780515853
22112679 90 18196924487982364811
221490 88 18049165767712666987
2334 1 18338805605758971136
23402539 116 18412262818412348158
23419403 2 15155503848747077627
23557571 272 17697295345012460290
23558518 356 18118418250053091606
23559900 14 17189281794663879660
23598291 2 18059291097525598309
25 1 18049438442116395117
2748010 2 18410853278427661536
34934 24 18267306435021274393
352729 6 17187284565596887001
53812653 217 17908430151503461975
6438718 38 17700682966276285773
7364860 26 18125159595891909817
7832392 63 18341046338058983113
81228 2 18264774268127050416
84936 182 17627514079510144433

> <PUBCHEM_SHAPE_MULTIPOLES>
316.41
4.91
3.81
1.01
2.14
4.01
0.15
-2.97
1.61
-0.6
-1.04
0.43
-0.51
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.942

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$