18648446
  -OEChem-05122403003D

 18 18  0     0  0  0  0  0  0999 V2000
    0.1342    1.7310   -0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -0.9982   -0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -2.8598   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    1.0931    0.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    0.3839   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -0.5599    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282    2.1797   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -0.1674    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    1.1189   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429    0.0747   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -1.9961    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    2.7123   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    2.9083    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104   -0.9179    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    1.4145    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -2.2577    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    1.9667    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    1.0029    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18648446

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.62
11 0.5
14 0.15
15 0.15
16 0.06
17 0.37
18 0.37
2 -0.57
3 -0.57
4 -0.8
5 0.09
6 0.01
7 0.42
8 -0.15
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
6 1 5 6 7 8 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>
011C8D7E00000001

> <PUBCHEM_MMFF94_ENERGY>
29.7962

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122060897209721159
12423570 1 18120671363541194393
16945 1 18339082721222277597
193761 8 17761495090149897061
20871998 184 18127414664112274054
21040471 1 18409451362457675156
23552423 10 17542794105501581415
23559900 14 18054515699937334318
241688 4 17977100489645242345
2748010 2 18337113371501024397
5084963 1 18130784491052077833
66348 1 18264772047496563123

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
3.01
2.59
0.63
0.59
1.52
-0.01
-1.26
0.03
-0.22
0
0.04
-0.01
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.742

> <PUBCHEM_SHAPE_VOLUME>
114.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$