54119749
  -OEChem-04252423553D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.3605   -0.5429    1.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    2.3529   -1.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988    1.5544    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -3.0688    0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    2.3028    0.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189    0.2040    0.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    0.6818    0.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -1.4883   -0.3186 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586   -0.9877   -0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    0.9768   -0.7977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7909    0.5852   -0.4937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6075   -0.6965    0.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6466    0.5828    0.4839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5059   -1.9416   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    1.1314    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541   -1.0842   -0.1007 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -0.5621   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    0.4026   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.4834   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    1.3922    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -0.8339    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.8973   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -2.0813   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    2.5430   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985    1.2432    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -1.7927   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -3.8505   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -1.9476   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453   -0.3535   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 26  1  0  0  0  0
M  ISO  1  16  13
M  END
> <PUBCHEM_COMPOUND_CID>
54119749

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
15
8
6
5
9
2
13
11
14
3
7
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.58
14 0.28
15 0.84
16 0.45
17 0.71
2 -0.68
24 0.4
25 0.4
26 0.06
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.42
7 -0.66
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 9 donor
5 1 10 11 12 13 rings
6 6 7 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0339CD4500000001

> <PUBCHEM_MMFF94_ENERGY>
50.3469

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.962

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411694409049253760
11132069 177 18412541020444494778
12138202 97 18115011996878141031
12500047 106 18337387149875098807
12932764 1 17967523554309708816
12969540 114 17969481746681860869
13024252 1 16008756779798805865
14115302 16 18337121076646142340
14965852 173 18412545426748507465
15219456 202 18411978091649548208
15375462 6 18194962078680250780
15775835 57 18261115106203612435
16945 1 18263910082036207721
200 152 17703782604885574207
20201158 50 18340205189608376350
21501502 16 18409730707041053120
221490 88 18268153230905371802
22802520 49 18409727395758327129
23388829 49 17762053646393732453
23402539 116 17458061552088294718
23559900 14 18270389607053562944
25 1 18194116309536170397
2748010 2 18265888245098631845
2871803 45 18264760133521703799
5493415 88 18342737442455012362
6333449 129 18335699421259755391
69090 78 18410569549046287917
74978 22 18341892987101465177
81228 2 18115583893717931681
8809292 202 18409731750839600842
93112 12 18412260640293982853
9709674 26 18341890856908761383

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
6.14
2.47
0.84
3.94
0.5
0.04
1.54
0.49
-1.36
0.1
-0.24
-0.17
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.331

> <PUBCHEM_SHAPE_VOLUME>
168.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$