52374572
  -OEChem-04252409113D

 35 38  0     0  0  0  0  0  0999 V2000
   -2.8913   -1.4580    0.2653 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -0.4301   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    1.9648   -0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    0.1387   -0.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -4.5824   -0.7053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -0.0387   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -0.8672    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    1.1277    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    0.6351   -2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    1.3396   -1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -0.5122    2.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    1.4888    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -2.1015    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    0.6666    2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -2.2443    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -1.1174   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.2167    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.9165   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004    0.8648    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    2.3141   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    2.2483   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    2.9655   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -3.5353   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    0.2003   -3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    1.3238   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    0.6422   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    2.1212   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -1.1414    2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -2.9701    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    2.4007    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    0.9426    3.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112    0.3113    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    2.8838   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4920    2.7693    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    4.0412   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 23  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52374572

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
14
32
5
33
7
28
22
12
18
31
20
19
30
24
29
25
27
26
6
21
8
17
2
13
16
15
11
9
10
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.28
11 -0.15
12 -0.15
13 -0.18
14 -0.15
15 0.11
16 0.33
17 0.04
18 0.23
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.49
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.56
6 0.08
7 0.03
8 0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
031F2C2C00000001

> <PUBCHEM_MMFF94_ENERGY>
68.173

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18127722441542506627
10498660 4 18409450306107067805
10670039 82 18334863843682945116
10764073 3 17768497553838250018
11582403 64 16339145781554476786
11640471 11 17822006570729114468
11720765 8 17415851184955767220
11725454 13 16914499373025154370
12173636 292 18411692193294151863
12553582 1 17977381965071073059
12633257 1 14779265349637206032
12788726 201 17899132995107980723
13134695 92 17120551932205093199
13224815 77 18334010554367711513
13878862 14 17545027218578382373
13965767 371 17895464835207160060
14787075 74 16593393727814945787
151778 21 18194976145014799425
15664445 248 17331399186705619014
15961568 22 17188120735462836480
16752209 62 18337387253228756863
1813 80 17262162934961904483
18186145 218 17918277532603622577
20715895 44 17172905256135945797
22149856 69 18268430141244762441
23557571 272 17914333725806859754
23559900 14 17976817589324938503
238 59 16056876970233254052
2637199 183 18115605767733286028
350125 39 18338517439249554563
3797600 57 17387435611993836337
38570 142 16951716712471232788
458136 41 18197794206386197091
474 4 16950576509621816780
57100710 29 18114463486715662124
633830 44 17418093183596041305
6442390 28 18342461452288968067
7097593 13 17388799904255765715
7364860 26 17908981011520077615
7808743 9 18266178512127202712
81228 2 17981885555855359995
8988823 20 14996292418347649509

> <PUBCHEM_SHAPE_MULTIPOLES>
455.48
7.59
3.88
1.78
3.82
3.91
0.37
-6.84
-0.81
2.55
-0.98
-2.82
-0.54
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1002.81

> <PUBCHEM_SHAPE_VOLUME>
245.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$