19164712
  -OEChem-04252407373D

 40 42  0     0  0  0  0  0  0999 V2000
   -4.9943    2.9430   -0.5475 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    2.5410    0.5554 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    1.9986   -1.5459 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -2.4011    0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -1.5352   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -0.3943   -1.5979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -0.2546    0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.4563    0.9727 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -1.6537    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -0.6283    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -0.9969   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    0.1915   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    0.1525    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -1.2223    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -1.0046   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -0.4153    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328    0.6580   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232    0.8015   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    0.7389    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788   -1.6669    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100    0.4793    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964    1.3822    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333    1.3511    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    2.0099   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561   -1.8455    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215   -0.7725    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -2.5065   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -2.0556    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -0.2159   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376    0.2082    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -0.3649   -2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.6799   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6683    0.8298   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688    0.7228    2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -2.5478    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6029    1.3007   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596    1.8590    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586    1.8040    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560   -2.8196    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4938   -0.9118    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 25  1  0  0  0  0
 20 35  1  0  0  0  0
 21 26  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19164712

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
19
78
58
18
36
32
76
85
4
51
63
35
87
70
61
92
49
15
34
3
23
5
80
71
14
48
86
7
64
62
66
42
84
60
53
13
43
41
39
38
26
28
21
55
31
9
79
10
57
82
2
65
68
47
6
40
89
45
83
33
44
30
27
72
17
77
8
74
73
50
67
11
24
81
37
91
25
12
75
20
59
90
22
88
52
69
56
46
54
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.34
10 0.06
11 0.39
12 0.12
13 0.18
14 0.57
15 0.63
16 0.12
17 -0.14
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 1.16
25 -0.15
26 -0.15
3 -0.34
31 0.37
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.57
6 -0.55
7 -0.55
8 -0.63
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
6 12 13 18 19 22 23 rings
6 16 17 20 21 25 26 rings
6 6 8 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
8

> <PUBCHEM_CONFORMER_ID>
01246E2800000001

> <PUBCHEM_MMFF94_ENERGY>
65.053

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336825394318231440
10087517 78 18260263066665626005
11497681 19 16772375439658155575
11796584 16 9151179744527387940
12236239 1 17167578310480826714
12596602 18 17167857573538629425
12730499 353 17847067688175384854
12838862 33 18187075141195554525
13073987 5 18260829276204157291
13402501 40 18343580767683970008
13403585 85 18408039632846516547
13914758 101 14635139115311237663
14739800 52 18336252475482134746
14840074 17 15626225719159542937
15537594 2 13110969699428165215
15961568 22 18411703192436995052
16079462 125 18130786780660121234
19377110 9 17458343035217220203
20281389 69 18409726279515151944
221357 26 16415487056136142594
23035841 295 10952056653822059659
2838139 119 18201143443511421896
2916195 48 18413387648408103842
29717793 49 13470418785860031706
341906 21 18333453114445575486
3459 39 18260813900516344120
34797466 226 17989495120868756231
44249763 50 17988065803092505802
497634 4 17203618077684885427
5104073 3 18115025195344667315
58902169 19 14045748153404281480
6371009 1 17895193337528570901
6697151 62 17624970539521370086
9849439 229 17757545262458631317
9981440 41 17968101893806737931

> <PUBCHEM_SHAPE_MULTIPOLES>
486.56
19.67
2.34
1.4
5.02
1.07
-0.33
7.23
3.12
-3.17
-0.23
2.11
-0.04
2.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1059.011

> <PUBCHEM_SHAPE_VOLUME>
263

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$