5300282
  -OEChem-05032422283D

 38 40  0     0  0  0  0  0  0999 V2000
   -3.0023   -0.6328   -2.0522 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -1.1915    0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -1.9918    0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    2.6341   -0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -1.4517    0.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    1.7761   -0.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    0.3221    0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383    0.5907    0.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -0.6032    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    0.6392    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749   -2.8837    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -0.6863    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.8689    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    1.6575   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    3.0784   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -3.6323   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944    0.2028   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -0.3288    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -0.0780   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    0.2262    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867    0.7790   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101    1.0833    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973    1.3597    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -3.1376    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -3.1744    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    3.0587   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    3.8754   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    3.2848    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -3.4023   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -4.7122   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -3.3648   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311   -0.8293    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131    0.8158    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602    0.5924   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.0097    2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438    0.9941   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079    1.5352    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523    2.0269    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5300282

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
10 0.29
11 0.26
12 0.25
13 0.71
14 0.69
15 0.3
17 0.3
18 0.08
19 0.19
2 -0.15
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 0.05
6 -0.42
7 -0.42
8 -0.57
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
3 5 8 12 cation
5 5 8 9 10 12 rings
6 18 19 20 21 22 23 rings
6 6 7 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0050E03A00000001

> <PUBCHEM_MMFF94_ENERGY>
46.5505

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.561

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17617096906294637131
10906281 52 18340501044890085028
10967382 1 18409168809802882442
11471102 20 18336826403129240859
11640471 11 17918001542574325609
12236239 1 17917709089075715057
13140716 1 18335706065205319794
13583140 156 16516228738845919352
14178342 30 17907565184446393168
14790565 3 18336838579837032284
14848178 96 18340483499205460752
15081414 286 18338244773498570828
15099037 51 18408604777628556758
15196674 1 18336549420804561264
1601671 61 18334016090532927356
17818456 19 16769584573739464539
1813 80 17553773858671690511
18186145 218 18411425033047786614
19784866 34 18411419535584729833
20157964 124 18339080372909115545
20645477 70 18336543820167291627
20739085 24 18261970547941493672
21033648 144 18261384589847813469
21033648 29 17385711496405291221
21307412 95 17914926226164576430
23402539 116 18272930531618367876
23557571 272 14333132948926009907
23559900 14 18343306985779481186
25 1 18334573538211268867
3060560 45 18341331111196154382
335352 9 18409168818772612382
34797466 226 15482382148915021729
34934 24 18335696183303060594
350125 39 18193283116156709147
474 4 18411982455568280147
5104073 3 18261672700765391672
633830 44 18272097088429105615
8272917 22 18341052896099439287
9971528 1 18272366430608404082
9981440 41 17050744415372314336

> <PUBCHEM_SHAPE_MULTIPOLES>
428.52
9.87
3.12
1.08
3.83
1.14
-0.15
-4.65
0.1
-2.81
-0.43
1.47
0.12
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.436

> <PUBCHEM_SHAPE_VOLUME>
236

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$