69932850
  -OEChem-04252400203D

 23 24  0     0  0  0  0  0  0999 V2000
   -2.5776   -0.0391    1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    1.4705   -0.4064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    0.5509    0.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    1.2015   -0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.7668   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    0.1547   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -0.3043   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -0.3110    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -2.1358   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -1.6811    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -2.5949    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    0.2762    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    2.3163   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    1.8629    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    0.4285   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -1.1348   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -2.8514   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -2.0552    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -3.6587    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    3.3697   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    2.5347    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7782    1.4455   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699    1.6701    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69932850

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.15
11 -0.15
12 0.57
13 0.16
14 0.16
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.37
23 0.37
3 -0.62
4 -0.8
5 -0.14
6 0.31
7 0.2
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
6 2 3 6 8 13 14 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
7

> <PUBCHEM_CONFORMER_ID>
042B173200000001

> <PUBCHEM_MMFF94_ENERGY>
39.6214

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338793416535796332
10980938 120 18410292488852930325
11471102 22 18261967288013297971
12202030 40 14420062584528230056
12491281 212 18120091942710056448
15490181 8 18194679504334506174
15775835 57 18130508617103280161
161256 15 18196091036777894606
16945 1 18410004425449219726
19049666 15 17751919112808153797
193761 8 18194115446337817478
20510252 161 17404580468736288496
21130352 189 18193274079286827871
21524375 3 18199752620772321109
21639500 275 18266719364615856597
2334 1 18049436243161392982
2748010 2 18337107998676441222
305870 269 18410572920010273649
528862 383 18408599253720365443
63268167 104 18342454829027060081
81228 2 17258785239572455282

> <PUBCHEM_SHAPE_MULTIPOLES>
267.3
4.27
2.65
0.83
2.83
0.58
0.11
-2.03
0.71
-1.44
-0.1
0.41
0.02
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.016

> <PUBCHEM_SHAPE_VOLUME>
144.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$