2932814
  -OEChem-04252401213D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.6880   -1.7186    0.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    1.8693    0.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.0418   -0.4664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -1.7617    0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    1.4131   -0.6266 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -0.3065   -0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    0.2432   -1.1265 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3432   -0.9273   -0.7335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9826    0.8206   -0.6022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7788   -1.2324    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    1.0861    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487    1.3512    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    0.0370   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -2.9970    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    2.1646    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    0.3296   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -1.5025   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    1.6659   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    2.3618   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.8150    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    1.9928    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    0.5348    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    0.6934   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -0.7911   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -0.3818   -2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -3.6755   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -3.4643    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -2.7785    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    2.5874    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.5457    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    2.9939    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2932814

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.69
11 0.69
14 0.3
19 0.37
2 -0.57
20 0.37
3 -0.66
4 -0.66
5 -0.73
6 -0.73
7 0.6
8 0.6
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 5 donor
1 6 donor
5 3 4 7 8 10 rings
5 5 6 7 8 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
002CC04E00000002

> <PUBCHEM_MMFF94_ENERGY>
29.501

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.064

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 17981888858668626187
11086676 242 16968601593988526976
12202030 40 16446191892898482033
12423570 1 13681731721704095855
12491281 212 17916876720076838324
13764800 53 18268163108834293633
14251711 518 17694792817644957865
14787075 74 17981877859368086279
15279308 10 17913485740628654577
15775835 57 18056491542862817425
15852999 172 17968363620043324495
16945 1 18262518070145092894
17357990 137 17125376627850825233
20510252 161 18122348144717358208
21524375 3 18271235110358128740
22112679 90 17622160165924386798
228727 97 18131343120753865037
23236772 104 18202563977752939373
2334 1 18262805193267639358
23419403 2 16828086756795911079
23493267 7 15359122347055037486
23559900 14 18266481862358588646
2748010 2 18261683661226661230
305870 269 18337955567264151360
353137 74 18272080604756255293
4175511 71 17478340733728481862
63268167 104 18048315544291218717
6992083 37 17192624915189937819
7364860 26 18267296543395398838
7832392 63 17697321715784388729
81228 2 17830466329073223138

> <PUBCHEM_SHAPE_MULTIPOLES>
277.03
3.97
2.66
1.21
0.68
0.77
0.04
-1.5
-0.13
-1.23
1.2
0.65
-0.14
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.212

> <PUBCHEM_SHAPE_VOLUME>
161.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$