57416895
  -OEChem-04252411283D

 29 30  0     1  0  0  0  0  0999 V2000
    1.4510   -0.0974   -1.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    2.6444    0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.5645    1.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -2.0653   -1.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    2.2244   -0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    0.3436   -0.3191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    0.3870   -0.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -1.5698    0.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -1.5000    0.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.5011    0.7099 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1197    0.3898    1.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5766   -0.2062   -0.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5735    0.9312   -0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0332   -1.6527   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    1.0532   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -0.9620    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -0.8568    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    1.7974    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700    0.7295    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837    1.6927   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.4137   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -2.3236    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922   -1.7620    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    3.3276    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -0.1196    2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -1.5244    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -2.9887   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922   -2.4640    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1630   -1.0282    0.2964 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  END
> <PUBCHEM_COMPOUND_CID>
57416895

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
036C1CBF00000001

> <PUBCHEM_MMFF94_ENERGY>
51.1888

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.951

> <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 17900253410240618833
12524768 44 18192987334459026637
12932764 1 17346593123040653461
13134695 92 17131258070140254368
14252887 29 18191313886567900763
14648413 74 18412538829911271664
15219456 202 18342451569104859696
16752209 62 17968085392420585767
16945 1 18262223435409653729
17804303 29 18337395950352940943
17990270 104 18412256259696457200
19049666 15 18270390573436963696
20645477 70 18338506556208485207
20715346 28 18271791407111698848
20871999 31 18263093127917302974
21524375 3 17687172506538672816
22802520 49 18410855456007378293
232386 152 17896297165603819010
23526113 38 18056466258500550630
23559900 14 18410006632978111404
2748010 2 18262504975074877949
31174 14 18200874092668238233
3286 77 17346876771619053419
6049 1 18411415098783474549
7364860 26 18340770467624171044
74978 22 18335693893421009245
8030462 33 17240197725085330305
81228 2 18113897187104844693

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
5.82
2.24
1.13
3.01
0.6
-0.21
-2.99
0.24
-0.6
0.25
-0.74
-0.12
1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.418

> <PUBCHEM_SHAPE_VOLUME>
166.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$