203
  -OEChem-06042102283D

 20 19  0     0  0  0  0  0  0999 V2000
    0.9664   -2.0674    0.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -2.1699   -0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    0.3858   -1.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    0.3207   -1.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    0.5744    0.5609 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.5553    0.5067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    1.2904    0.7267 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232    1.2246    0.5758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    0.0038   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -1.5038    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    0.7182   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    0.6680   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    0.2053   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    0.8571    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.8417    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -3.0392    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.4601    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    1.5583    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    1.5052    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    1.3707    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
203

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
22
25
27
19
24
26
17
18
14
21
6
7
15
4
11
8
13
23
9
16
10
12
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 0.66
11 0.69
12 0.69
14 0.37
15 0.37
16 0.5
17 0.37
18 0.37
19 0.37
2 -0.57
20 0.37
3 -0.57
4 -0.57
5 -0.73
6 -0.73
7 -0.8
8 -0.8
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
3 1 2 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000000CB00000001

> <PUBCHEM_MMFF94_ENERGY>
19.0128

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.87

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18263927648415629094
12138202 97 18201154476823352822
12716758 59 18342463685450188342
14325111 11 18412265034066827113
15775835 57 18410291402089223260
18186145 218 18272092668997707892
20653085 51 17632307777896443201
21028194 46 18186521003254319696
21040471 1 18409728469415761562
23559900 14 18343308085512622732
276578 36 18336835203575194344
528862 383 18116144480927942610
6333449 129 18270678808739521520
81228 2 17903360642685299003

> <PUBCHEM_SHAPE_MULTIPOLES>
203.55
4.81
1.83
0.96
0.25
1.35
0.23
-3.13
0.17
-0.13
-0.31
0.04
-0.1
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.787

> <PUBCHEM_SHAPE_VOLUME>
120.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
