5284386
  -OEChem-03252308583D

 44 48  0     1  0  0  0  0  0999 V2000
   -4.3917   -0.2541    0.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943   -2.3861   -0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -0.8096    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903    3.6634    0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    3.2197   -0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715   -2.5729    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    2.8031   -0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809   -1.7106   -0.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -1.8552    0.5459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0925   -0.4468    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -1.6638    0.6524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1940    0.3943    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    0.0728    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -2.6861   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    1.4590    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    1.7687    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    2.3073    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -2.9373   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    2.0165    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    1.0524   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -0.3074    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.2400    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094    1.4877   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -0.8099   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429    0.5512   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    4.2259   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -3.2853   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -2.0567    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -2.3391    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -2.0679    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -3.0499   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    2.4078    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -3.5186   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    0.8730   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    5.2715   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    4.1910   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    3.7005   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    2.8865   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -2.8546   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -4.3217   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -3.2773   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -2.5062    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284   -1.1741    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709   -2.7885    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  2  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  7 23  1  0  0  0  0
  7 38  1  0  0  0  0
  8 24  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284386

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 -0.14
11 0.56
12 0.08
13 0.08
14 -0.29
15 0.09
16 -0.15
17 0.08
18 -0.07
19 0.4
2 -0.36
20 0.09
21 0.08
22 0.08
23 0.08
24 0.08
25 -0.15
26 0.28
27 0.28
28 0.28
3 -0.17
31 0.15
32 0.15
33 0.15
34 0.15
38 0.45
4 -0.36
5 -0.57
6 -0.36
7 -0.53
8 -0.36
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
5 1 9 10 11 12 rings
5 2 9 11 14 18 rings
6 10 12 13 15 16 17 rings
6 20 21 22 23 24 25 rings
6 3 13 15 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0050A22200000002

> <PUBCHEM_MMFF94_ENERGY>
121.8813

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.71

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18123447412450351794
10411042 1 18410011069716563075
10616163 171 18413112744652449094
10967382 1 18050572034024620305
11578080 2 17531792598260180020
12403259 226 18411696603973000304
12422481 6 18052289240129339985
12553582 1 18338800129865423379
12633257 1 18271257027264770153
12788726 201 18262512585814845187
13004483 165 18411693322781041999
13140716 1 18411143545064881144
13690498 29 18338536152806899934
138480 1 15455649280554547449
13911987 19 17612039573987579892
14117953 113 18271526403509110087
14178342 30 18338503137419617074
14223421 5 18411985736812576324
14790565 3 17689446296105099316
15042514 8 18266177228021171322
15196674 1 18410577313761707185
16087824 20 18337954468908265933
17492 89 18410577288303873778
19591789 44 18124036998856959932
20028762 73 18201435917721049974
20775438 99 17763976499152916277
21033648 29 12974448958920574812
21133410 171 17543573886985716155
21267235 1 18338248114619227858
21478907 32 18409728473916593561
22113638 7 17691119752991419804
22393880 68 18339655464502857660
23559900 14 18412257320564299384
23622692 118 18412255147289605390
335352 9 18337675209327181885
350125 39 18410017606878236200
352729 6 17617662055449921489
4409770 3 18191579753628449165
463206 1 18194687183762762275
5104073 3 18412832403525584298
6823239 73 17986689082066005254
7164475 11 18408040732263595092
9709674 26 18197501718649271646

> <PUBCHEM_SHAPE_MULTIPOLES>
529.27
9.26
4.86
0.88
4.83
2.36
-0.09
-6.3
0.92
-1.91
-1.5
-0.17
-0.24
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1205.562

> <PUBCHEM_SHAPE_VOLUME>
276

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$