3033825
  -OEChem-09272321053D

 33 34  0     1  0  0  0  0  0999 V2000
   -6.7572   -0.6192   -0.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -1.2589   -0.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -1.4283   -0.4013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    0.6216   -0.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.4284    0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -2.3850    0.3716 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837    2.1273   -0.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    1.0234    0.4622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9796    0.9754   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -0.1091   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313    0.8951    1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    0.0835   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5441   -0.4183   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    1.3539   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556   -1.0096    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    1.5328   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -0.8307    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    0.4406   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591   -0.2241    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -1.4187    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    1.0764   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    2.0041    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020    1.2744   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7234    1.6574    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    1.6861    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -0.0710    2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    0.9787    2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -2.3926   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    2.2261   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -2.0072    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    2.5270   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -1.7036    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    1.5605   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  3  0  0  0  0
  7 21  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3033825

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.3
12 0.09
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.1
19 0.66
2 -0.51
20 0.45
21 0.45
28 0.37
29 0.15
3 -0.37
30 0.15
31 0.15
32 0.15
33 0.4
4 -0.46
5 -0.49
6 -0.56
7 -0.56
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 12 14 15 16 17 18 rings
6 2 3 8 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
002E4AE100000004

> <PUBCHEM_MMFF94_ENERGY>
65.319

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 18201443575520098536
11315181 36 18202566189803372441
11524674 6 16630522942757834079
12107183 9 17622734119631305482
12166972 35 18341331175678906961
12236239 1 18413108359743644673
12516196 113 18272649065047384808
13288520 33 18412261731859208893
13533116 47 18334575716614152378
13862211 1 18408885105511467130
14251764 18 18272373083064437088
15183329 4 18342181046695615574
15196674 1 18409729564996295462
17834072 33 18272650177338152980
17844677 252 18335143047060052652
19489759 90 17060338496464608219
200 152 18272649065542808605
20281389 69 18335138682819307325
21150785 3 18059858414986408500
21267235 1 18408608080759100631
23035841 295 18342455933182042075
23081809 10 18272937111307974200
23402539 116 18411978044394202645
23522609 53 18198651927961006520
23536379 177 18411699880979604408
23559900 14 18269546299374181697
3004659 81 18333732395527577606
34797466 226 16200439117220059496
4073 2 17969225697716402290
4325135 7 18408323319937438076
4463277 17 18408039623782068653
5104073 3 18342460352761263322
559249 180 18411697648050395039
9965369 4 18342457006612636403

> <PUBCHEM_SHAPE_MULTIPOLES>
396.41
17.05
1.8
0.85
9.4
0.1
-0.38
3.17
0.4
2.16
0.03
-0.89
-0.17
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.869

> <PUBCHEM_SHAPE_VOLUME>
216.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$