690389
  -OEChem-04232404183D

 25 26  0     0  0  0  0  0  0999 V2000
   -3.4886   -1.0081   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879    2.5658   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -1.6857   -0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -1.3472    0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    0.5988    0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -1.4971    0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.5026   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.9828   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    1.1106   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    0.3938   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    0.3383   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -0.7881    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    1.0197   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    0.9140    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704   -0.1627    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133   -1.3105   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    2.1961   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    1.1311    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -2.5104    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -0.6696    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    2.1074   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    1.9697    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491   -0.1089    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -2.3638   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
690389

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.28
10 -0.15
11 -0.15
12 0.09
13 0.69
14 -0.11
15 -0.15
16 -0.15
17 -0.01
18 0.15
19 0.37
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.03
8 0.62
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
000A88D500000001

> <PUBCHEM_MMFF94_ENERGY>
43.5215

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.637

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410012139368738700
11806522 49 18409168779490171924
12107183 9 17693100665292161601
12236239 1 17918274251238084625
13167823 11 18412543232437054591
13862211 1 18336546006949321114
14251717 144 18410293609686374768
14252887 29 17489312949351318238
14341114 176 18411986853498844001
15196674 1 18410574028618303143
15477762 27 18411139100353906620
15536298 74 18413388756493692433
17834072 33 18342455971915583343
17844677 252 18410300207347556745
18186145 218 17676480662148391665
19050596 39 18342460335523449049
200 152 18272932717719837353
20028762 73 18273208711891972254
20645477 56 17968653805989509661
20645477 70 18411983554837308311
21267235 1 18411427202301871523
21709351 56 18408879620859414173
221490 88 18335990864470711155
23402539 116 17022902311587550813
23402655 69 18412545409595168085
23557571 272 17240478070823369749
23559900 14 18409443713237407449
239999 70 18341617014373635998
26918003 58 18342737399563316105
2871803 45 18260260841861926007
29717793 49 18131912646439301893
3268164 11 16370997491339989837
3286 77 18407759222869071908
33824 294 18407758140452754794
351380 180 18408040714756444403
42 15 18411702075845166125
4214541 1 18410856521676550633
42630746 31 18341328981214018192
465052 167 18413112749311322566
4921388 177 16371299921583658483
5104073 3 18411420626828209625
542803 24 13479132380802329949
77779 3 18410856577394860073
9709674 26 18189620608654383283
9971528 1 17894911857988367677
9999458 23 18113619010588696822

> <PUBCHEM_SHAPE_MULTIPOLES>
316.41
11.7
1.85
0.58
6.9
0.27
0
-2.66
-0.09
-1.35
0
0.07
0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.184

> <PUBCHEM_SHAPE_VOLUME>
171.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$