132317716
  -OEChem-06192423303D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.4249    1.8132    0.0602 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    2.3540    1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    2.2533   -1.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -1.7059   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    0.3359   -0.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445    2.1174    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    1.7825   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -0.2903   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    0.0504    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -0.7887   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -0.4817    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -2.1753   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -0.4805   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.8594    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -2.7066    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    0.1676    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -0.3860    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    1.5735    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    3.1895    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    2.2419   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    2.2095   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -1.1256   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    0.4066   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.1533    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -2.8604   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7181   -2.2705    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -3.7807    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    1.0562    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    0.0661    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089   -1.2806    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317716

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.2
10 -0.14
11 -0.15
12 -0.15
13 0.62
14 -0.15
15 -0.15
16 -0.14
17 -0.3
2 -0.65
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
4 -0.57
5 -0.66
6 0.11
7 0.3
8 0.44
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 9 10 11 12 14 15 rings
7 1 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
07E3021400000001

> <PUBCHEM_MMFF94_ENERGY>
37.9192

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18267324173046140553
11357001 24 18408317782996307203
12202030 40 16518222278276814187
12251169 10 18271252732329427779
12382932 28 18413669115053433698
12553582 1 18267032840972227534
12716301 132 18052290364629964519
12824470 246 17386270065444487570
13140716 1 18195811988273304243
13299463 15 11097861791111473796
14223421 5 18412262848345009890
14817 1 18270983287671950493
15375462 189 17975145536385469522
15852999 172 18047461228078011917
16945 1 18271258212812861253
17780758 139 18046879643068719402
19049666 15 17986120608425769422
19930374 2 18189341165023273109
20388701 513 18342181067838188166
20510252 161 18272652294598566841
21650355 55 18339639069906177011
22112679 90 17557139820034828814
22445834 79 17692542529849515307
232386 152 18335989769570581238
2334 1 17836085950055866719
23402539 116 18342727525649852159
23419403 2 18054198168013600765
23559900 14 18126576626700682678
257057 1 18052248789536598999
2748010 2 18125173636071221167
4340502 62 17982181015778395265
58807428 26 18050858719123585713
81228 2 18409456877327675479
90316 7 18410298046625169969

> <PUBCHEM_SHAPE_MULTIPOLES>
331.11
5.49
2.96
1.14
5.68
0.68
-0.14
-2.39
2.4
-2.06
0.07
-0.07
0.16
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.526

> <PUBCHEM_SHAPE_VOLUME>
187.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
