439756
  -OEChem-10081922593D

 32 31  0     1  0  0  0  0  0999 V2000
   -0.3716   -0.9039   -0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    3.0213    0.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    1.2054   -1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -2.1498    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    0.0287   -0.1171 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1845    0.8766    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    0.0070    0.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0056   -1.0527   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    0.8756   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.6677    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    0.8729    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    1.6883   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -1.7323    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -2.0695   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897    1.6355    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    1.3768   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -0.5470    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -1.9181   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -0.6126   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -1.4055   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    1.6420    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665    0.2271   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543    1.3362   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    0.0867    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -1.4512    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -1.1290    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    1.5556    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    0.3087    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -2.1357   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -1.3132   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -3.0478   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    3.5411   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  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 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
439756

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
10
8
4
9
6
3
7
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.5
11 0.06
12 0.66
13 0.66
14 0.06
2 -0.65
3 -0.57
32 0.5
4 -0.57
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 2 3 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006B5CC00000002

> <PUBCHEM_MMFF94_ENERGY>
44.1107

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17688030812433054093
100427 49 17978514465967505697
10702982 57 18044642123097879627
11206711 2 18340210807573182436
12138202 97 18341611469259334758
12423570 1 12624913340033814539
12716758 59 18270396075406010554
12932764 1 18261123967259162392
13898156 1 17751332063291958344
14817 1 15684968137232722271
15490181 8 18122908629148541955
15775835 57 17895474717815826372
15852999 172 17843385311695268630
16945 1 18272359845980557453
17954114 43 17687739441988876567
18534176 82 18411699898133216828
20645476 183 17534088309829710350
20711985 344 18411136965227847891
20871998 184 18270134481790675931
21061003 4 17612046162292974571
21501502 16 18408882945332619964
21524375 3 18120650223875985809
23402539 116 18268687464364535021
23419403 2 16841030036158862667
23557571 272 18341331201458896112
23559900 14 17986384491981456594
25 1 17548997558432015341
2748010 2 18055059128135065177
305870 269 17688301287919619384
3060560 45 17832417601408938373
353137 74 17972040498711678236
74978 22 18335705975559216534
81228 2 18411983593692285873

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
4.36
2.6
1.23
3.54
0.81
0.05
-0.4
-0.71
-2.51
-0.17
0.01
-0.33
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.67

> <PUBCHEM_SHAPE_VOLUME>
160

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$