4205040
  -OEChem-05211311413D

 28 28  0     1  0  0  0  0  0999 V2000
    2.4041    1.6388   -0.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    0.1361    0.6762 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    2.1789    1.2876 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -2.9469    1.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   -0.9302   -0.2203 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2103   -0.4254   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.0142   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -1.4081   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -0.9144   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733    1.3345   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -2.0588    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    1.3344    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420   -0.5097    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    1.7392    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    0.8172    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    0.3851   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -1.2327   -1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -2.2898   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -1.6939   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -0.6485   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.0062    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -1.9487   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826    2.0663   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481   -1.2273    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    2.7731    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724    1.1326    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.9115    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    3.0968    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4205040

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
4
15
9
7
14
16
10
8
11
13
5
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.15
11 0.36
12 0.69
13 -0.15
14 -0.15
15 -0.15
2 -0.73
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
28 0.37
3 -0.8
4 -0.56
5 0.5
6 0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
6 7 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
004029F000000001

> <PUBCHEM_MMFF94_ENERGY>
35.7151

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.425

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18268710502853641707
12500047 106 17897164616096282629
12507560 14 17402035709514462351
12696612 119 18339072675319925148
12932764 1 18190464866038371813
13764800 53 17903920298651771400
14648413 74 17987802903833279519
14787075 74 17905602560327862215
15375462 189 17901679171663213179
15775835 57 18201720690619973192
15852999 172 17458611346515125627
16945 1 18191017907238620455
17841504 4 18120650228202445795
20559304 39 18120936109805007091
21041028 32 18057044610291344624
21069387 34 14563073867319555467
21501502 16 18273215283539061477
21524375 3 18270388529312105576
22445834 79 18118408341447579731
2255824 54 18261962855538645438
23236772 104 18200304563146737839
23419403 2 16977370560102996502
23552423 10 18336264548745771567
2748010 2 18408325501337413799
305870 269 18335969909578351632
57003041 12 18341617083077061329
7364860 26 18271525286632561054
74978 22 18197211452148552807
81228 2 17613711939726035146

> <PUBCHEM_SHAPE_MULTIPOLES>
287.88
5
2.56
1.11
2.74
0.33
0.02
-1.52
0.26
-1.49
0.93
-0.52
0.14
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
594.61

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$