24891368
  -OEChem-10181914583D

 34 34  0     1  0  0  0  0  0999 V2000
    2.9568   -2.3519    1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    2.8878    0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399   -2.2736    0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -1.2154   -1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    2.0709   -1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432   -1.1172   -0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5245    1.0015    0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -0.1158    0.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -0.4087    0.0203 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4545    0.6887    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -1.7597    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -0.5478   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    1.9265   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -0.0615   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -0.1050   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279   -0.4354   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888   -0.7709   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    1.0020    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785   -0.4169   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    1.3560    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2701    0.6464    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574   -0.4998   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878    0.3260    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369    0.9817    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391    0.3856    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    0.4628    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -1.0296   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -1.6019   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    1.5957    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077    2.1893    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -3.2223    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072    3.6931   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208   -1.8153   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629    1.7565    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7 21  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24891368

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.65
10 0.06
11 0.66
12 0.62
13 0.66
14 0.03
15 -0.14
16 -0.18
17 -0.15
18 -0.15
19 0.08
2 -0.65
20 -0.15
21 0.08
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.5
32 0.5
33 0.45
34 0.45
4 -0.57
5 -0.57
6 -0.53
7 -0.53
8 -0.73
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
3 1 3 11 anion
3 2 5 13 anion
6 14 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
20

> <PUBCHEM_CONFORMER_ID>
017BCFE800000001

> <PUBCHEM_MMFF94_ENERGY>
43.9423

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.945

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18130498622930537629
10595046 47 18341330067476435449
10670039 82 16845310310356373520
10912923 1 18343581837357367915
12107183 9 17763463915805584467
12236239 1 18413387631708100615
12596602 18 18408042918644405803
12616971 3 18271518728148954391
13167823 11 18411695461464057731
13533116 47 18114182995249753170
13673619 4 17604712128432598566
13675066 3 17095523980876292175
13785724 45 17766564547550857158
13955234 65 18259979358670113642
14251732 16 18338799026343534907
14251764 75 17681850823121365268
14341114 176 18335424551716093993
14528608 73 18130791195559622748
14739800 52 17988069102255312784
14849402 71 18408039637748632568
15142526 21 18120650490585990664
15183329 4 8214148456214931867
15880784 105 18333452032404162531
17834072 33 18411417310749504779
17844677 252 18260546671703606925
18222031 100 15647058144269240846
20281389 69 18410013196463839769
21033648 29 17023173916597566261
21065198 48 18413388735261494541
23081809 10 18202560688092554551
23402539 116 18202274776557142895
23559900 14 16588604053527509870
245318 6 17900553576837030588
268830 7 18411131420477705837
3004659 81 18130792222584086678
34797466 226 16343427318387780925
38570 142 18263942088939814644
474 4 18187929551149468932
5104073 3 18411425011937090563
542803 24 18343021090653448199
57091435 61 18057034925420330144
633830 44 18343864403076755470
8272917 22 18408887330774063878
90127 26 18340219517455661186
9971528 1 17748829605055369982

> <PUBCHEM_SHAPE_MULTIPOLES>
386.1
15.97
2.25
1.09
8.86
0.5
0.08
3.39
-1.97
-4.33
-0.23
-0.03
-0.09
-2.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
802.548

> <PUBCHEM_SHAPE_VOLUME>
217.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$