2250116
  -OEChem-04232420273D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.1773   -0.7348   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    3.8503    0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -1.5269    1.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    0.3588    1.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    0.6076    0.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    1.9712    0.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    1.6339   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.3217   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -0.3211   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    2.6700    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.8452   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857    0.8425   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    0.1310    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -1.6610   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    0.0713    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.5989   -1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -0.8242    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -0.3563   -2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028   -1.0678   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582   -2.5959   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511   -0.8636    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716   -2.1972   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -2.7536    1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    2.3673    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    2.8475    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -2.0610   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857    1.0958    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    1.1444   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -0.5462   -3.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -1.8100   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -3.6349   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -0.5540    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767   -2.9251   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043    1.0646    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075   -3.4590    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -2.5784    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -3.1871    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2250116

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.62
11 -0.18
12 0.03
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.28
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.53
5 -0.18
6 -0.43
7 0.03
8 0.62
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 donor
5 5 6 7 8 10 rings
6 12 13 16 17 18 19 rings
6 9 14 15 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11

> <PUBCHEM_CONFORMER_ID>
0022558400000001

> <PUBCHEM_MMFF94_ENERGY>
87.643

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17751345201856152874
10763959 59 11959194994028512738
10928967 22 18337120071840631475
11578080 2 17822833313728139900
11720765 8 13047593841146134360
11796584 16 18411985723748326655
12363563 72 18341621455158537637
12403259 118 11239730630056687631
12549972 3 16340615631227307328
12553582 1 18412833503396089287
12788726 201 18337967709104938272
13009979 54 18189899712951441250
13140716 1 18343865506883629585
14178342 30 18196370312847309614
14848178 96 8358000860896074983
15042514 8 18340207367410308385
15342816 4 18410582815825940140
15537594 2 18262252074389065003
15664445 248 18123477334654519892
15842332 3 18043272157828211844
15885798 251 18341898515030395021
16752209 62 18261672588890538745
1813 80 18339928211710610997
18222031 100 18201722907397701871
20403669 9 18342741831853806999
21033648 29 16487258746870026779
21250096 35 18409728499717974347
23366157 5 17975978983970588909
23503958 8 18265605482032685498
23557571 272 17845663533894590500
23559900 14 18130518495164025493
238 59 15140675861121413088
239999 70 18200039563791136452
25222932 49 18123750026253954838
2838139 119 9365331663505190258
3004659 81 18261398866134560526
314173 41 18267592479769120557
335352 9 18413394246437986093
3680242 22 18409455778143472403
463206 1 18334291019610948363
5104073 3 18129390465844824499
7164475 11 18187080616239912804
7970288 3 18410008849192558427
960060 61 17603586369547091615
9709674 26 17980204407293113127
9841814 1 18269842071695672777

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
10.93
3.16
1.36
5.95
1.28
0.2
-9.21
-0.15
1
-0.95
-2.35
-0.41
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
964.938

> <PUBCHEM_SHAPE_VOLUME>
237.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$