50897242
  -OEChem-05012417493D

 42 47  0     1  0  0  0  0  0999 V2000
    0.1160    3.2259   -0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -1.0458    1.0910 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.0970    0.8901    0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -0.1877   -0.0847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1678    0.4499   -0.5742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3525   -0.9806   -1.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8973   -1.7378   -0.8337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6694   -0.5315   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -1.6670   -1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    1.8276   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -2.6820    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -1.9286    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    0.6800    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    2.1201   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -0.6889   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    0.5861    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -0.3586    2.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007    0.3512    1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -0.9937   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    1.5228    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -0.0513    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    1.1998    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -0.3040   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -2.3021   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530   -0.9592   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -0.0219   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -2.0459   -2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -2.5031   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    2.6312   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    1.8094   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -3.4604   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -3.2017    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -1.3694    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -2.6727    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386    1.1722    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.3511    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -1.0993    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    0.5852    2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -1.9628   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    2.4988    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -0.2918    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    1.9275    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  2  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50897242

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.06
12 0.27
13 -0.29
14 0.57
15 -0.14
16 0.12
17 0.41
18 -0.29
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 -0.48
35 0.15
38 0.15
39 0.15
4 0.57
40 0.15
41 0.15
42 0.15
5 0.14
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
5 3 4 5 10 14 rings
5 4 5 6 8 9 rings
6 15 16 19 20 21 22 rings
6 2 4 5 13 17 18 rings
6 2 4 6 7 11 12 rings
6 3 4 6 7 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0308A15A00000001

> <PUBCHEM_MMFF94_ENERGY>
89.4192

> <PUBCHEM_FEATURE_SELFOVERLAP>
43.432

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 15985113967849073838
10948715 1 18059864917640396843
10967382 1 18340758287107235540
11315181 36 17417808496468855824
11578080 2 16085026434909644831
11640471 11 16844468058215014995
11961588 58 14620221976094530489
12035759 4 18127098975715993983
12403814 3 18271520918824686365
12423570 1 11453305287626415295
12491281 212 17632304492251626162
12592029 89 18341888541894943523
12633257 1 17970373561737733489
13024252 1 17385719205760447159
13140716 1 18341327872816712690
13172582 1 18338805605711212392
13583140 156 16443889696266047388
14142880 1 18131066082040449897
14223421 5 17971762072797828890
144361 1 18201423783909975575
14817 1 9051385947155042203
15163728 17 15939199363047995262
15309172 13 18343868805322800504
15775835 57 18201719544084861518
15852999 172 16660912275902606883
15881359 60 18338237171010538993
16945 1 18196360434011195774
19049666 15 17899987031915834210
20905425 154 17905326221831045476
23184049 59 18271254871165041048
2334 1 18269264836986642420
23419403 2 14793150042480613964
23493267 7 17168421563085236296
23559900 14 17677627353934288254
2748010 2 18337959003512067430
34934 24 18266169548730636869
4340502 62 17024588885653575405
568465 68 17896341206119207801
598444 67 18187372016727418594
6992083 37 18131074860959000869
70251023 43 17977936900557433095
81228 2 17903073679057083626

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
5.22
2.54
1.66
3.92
0.49
0.4
1.1
0.51
0.33
-0.29
-1.55
-0.54
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1003.356

> <PUBCHEM_SHAPE_VOLUME>
224.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$