21617683
  -OEChem-06192423203D

 19 19  0     0  0  0  0  0  0999 V2000
   -2.9573   -0.5174    0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -1.3491    0.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    0.4117   -0.9734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.0800    0.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -0.2781   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -0.0458   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    1.1820   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -0.1952   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    0.8299    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.7270    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    0.3151    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -1.3459   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    0.1255   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    1.3802   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    2.1770   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892    1.3779    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    1.7381   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    0.9935    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079   -0.6867    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21617683

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
22
9
25
20
24
5
17
21
23
4
18
11
13
2
16
3
14
7
10
12
15
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.02
10 -0.14
11 -0.3
14 0.37
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 -0.73
4 -0.41
5 0.48
6 0.11
7 -0.15
8 0.62
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 2 acceptor
1 3 donor
1 4 acceptor
5 1 4 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0149DC1300000001

> <PUBCHEM_MMFF94_ENERGY>
8.1951

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 16128380384540687368
11031198 65 14117529743589065204
11127187 94 11386368149298595169
12251169 10 18334577953368934452
12382932 28 18259702281016986632
12897270 3 10591755467959911037
12932764 1 18201721734497109678
15775835 57 17275382101326724200
18186145 218 14979965804403987380
20201158 50 12757145775135918208
20281407 28 15791726395505069148
20361792 2 14996006553181016135
20645464 45 18201723933372717535
20653085 51 12175617403889099015
20671657 53 11674874468767550826
20711985 327 16660649561342577820
21061003 4 17385715898746581116
21119208 17 9511464415818069633
22485316 2 14996284738175770136
23402539 116 17604136066096464821
3248919 1 18113901558763919094
369184 2 18412827958682792421
93112 12 9727630605199265040

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
6.08
1.15
1.08
3.16
0.01
0.06
2.68
1.23
-0.12
-0.08
-0.21
-0.12
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
413.367

> <PUBCHEM_SHAPE_VOLUME>
120.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
