2201870
  -OEChem-04262419263D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.4900    1.8803    0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045   -2.6088   -0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219    0.3315   -0.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -1.6457    0.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -0.3301    0.1680 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -2.0640    0.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.0762    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    0.3564   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    0.1997    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    0.6864    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -1.7203    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991    0.1794    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   -1.2336    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    1.0978    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314    0.7460   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.2509   -2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383    0.5690    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    0.7842    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043    0.8523    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    0.6362    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202    0.6023   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403    0.3540    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -0.0392    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -3.0603    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112    2.1628    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.9706   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    0.5091   -3.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    0.9368   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473   -0.7725   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623    0.6518    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470    1.1556    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    0.7152    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610    0.6208   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293    0.1541    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  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 12  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2201870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.62
11 0.69
12 -0.15
13 0.62
14 -0.1
15 -0.15
16 0.14
17 -0.15
18 -0.05
19 -0.15
2 -0.57
20 -0.15
21 -0.01
22 -0.01
23 0.15
24 0.37
25 0.15
26 0.15
3 -0.28
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 -0.14
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 3 18 20 21 22 rings
6 5 6 9 10 11 13 rings
6 7 8 12 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0021990E00000002

> <PUBCHEM_MMFF94_ENERGY>
84.1778

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17775563144022072808
11315181 36 17060058181313976128
11543360 7 15769770299333741632
11552529 35 15430608388436134120
12107183 9 14638485907930671068
12236239 1 17632295649499480593
12403814 3 17603584149360047503
12788726 201 17845658036320887768
12969540 114 18410004416975401303
13140716 1 18266741474965311888
13533116 47 18130224849083655162
13583140 156 16660630860912565281
14341114 176 15647055958283796524
14790565 3 18269282274364577345
15099037 51 18411139155835345924
15788980 27 17676202477111238160
1601671 61 18334576850042504228
17349148 13 18340757187685258864
18186145 218 18339074999319556776
19489759 90 14117803496452012777
200 152 15913330204067835880
204376 136 18407760326654626259
20602899 9 15769779082484385999
20645477 56 18187079567993228606
20681677 155 16917067754820107415
21033648 29 18115008762662953989
21236236 1 18339642364531273171
21756936 100 17846506924270334875
22182313 1 18041837281878237118
23402539 116 18059855069148816908
23536379 177 15841557353228902064
23559900 14 14189281669210241251
23569943 247 17629779876406339918
335352 9 18411702093404707220
34934 24 18411695500297845178
350125 39 18193844962435293675
3545911 37 18411141341752062666
3759504 43 17894633685825592315
404807 14 14399048520471373308
4921388 177 16702016530369744431
5104073 3 18264202685884976536
5283173 99 13829858976091101579
542803 24 17530966886539310204
59755656 215 18340211787385155014
59755656 520 18343867714638887103
633830 44 18130504236394848356
7226269 152 18343017800846078664

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
11.78
1.68
1.33
5.9
1.15
0.45
-4.21
-0.24
-0.12
-0.08
-1.12
-0.28
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.487

> <PUBCHEM_SHAPE_VOLUME>
223.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$