69778553
  -OEChem-04242420573D

 49 51  0     0  0  0  0  0  0999 V2000
    6.2613    1.7987   -1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127   -0.0246   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.9411   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5976    1.8302    0.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -0.5949    0.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929    1.1847    0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -2.8341    0.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -3.4105   -0.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154    1.4794    1.2228 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -0.5439    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.1720   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    0.8263    1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    1.1904   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -1.5387    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -1.1039   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    1.5049    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.1075   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    0.2553   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   -1.7111   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232    0.6231   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -0.3615   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -3.7029    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -0.4456    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1427    0.5644    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705    2.5291   -1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087    2.8236    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -1.3291    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314   -0.7308    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -0.1043   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -0.9222   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    1.5984    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    0.8244    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626    1.4562   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    1.9676   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587    1.0402   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -2.4746   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -4.7543    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    1.2483    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5041    1.7032    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187   -1.4301    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -0.5130    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8609    0.2428    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6539    0.6551   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    2.4802   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027    2.0273   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    3.5792   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360    3.7700    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3356    2.5577    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1125    2.9533    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  2  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  2  0  0  0  0
  9 16  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69778553

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
8
10
9
2
7
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.37
11 0.37
12 0.3
13 0.3
14 0.41
16 0.69
17 0.31
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.08
22 0.47
23 0.28
24 0.28
25 0.28
26 0.28
3 -0.36
35 0.15
36 0.15
37 0.15
38 0.37
39 0.37
4 -0.56
5 -0.84
6 -0.66
7 -0.62
8 -0.62
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0428BC7900000001

> <PUBCHEM_MMFF94_ENERGY>
107.0207

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.93

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18056758724663120529
10165383 225 18412827997100348784
10493431 412 18411421730629613503
10906281 52 18114759182555923181
1100329 8 18191870243319508028
12107183 9 18262222354196084642
12236239 1 17604701309324999070
12390115 104 18271533077909094315
12403259 415 18262515884038290628
12422481 6 17822856360527495885
12596602 18 16515394192741793680
12760667 363 9655584031957786741
13140716 1 18118122712947122565
13540713 5 18270379630293771791
13583140 156 16298928944618862343
13757389 114 18197506327217934311
14294032 229 18409441505544914373
14341114 328 17894344505793272531
1454969 45 18336541720613930471
14790565 3 18338243759992102421
14840074 17 17894915173687231076
15188451 53 13045945724723952825
16126227 98 18339083812540135944
19784866 170 18408044018024151307
20642791 178 18116165526748039861
21033648 29 18200020863535418752
23559900 14 17902784168349464807
3411729 13 18339082584342616995
350125 39 18265900159364797974
392239 28 16660649578702139513
5104073 3 18260834757194350659
5385378 56 18409446956312203938
5718773 13 8358266921140507176
59682541 52 16415206624572922396
636775 72 18057316396017749048
7808743 9 18337387253260281890
9981440 41 18260824912575517490

> <PUBCHEM_SHAPE_MULTIPOLES>
486.69
14.39
3.55
1.18
1.06
2.19
0.02
-15.18
4.36
1.16
-0.16
-0.47
-0.69
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1029.349

> <PUBCHEM_SHAPE_VOLUME>
270.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$