9814491
  -OEChem-10121907423D

 52 51  0     0  0  0  0  0  0999 V2000
    4.3633   -0.0574    0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299    0.9916   -1.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -1.3686    1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -2.2999    0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    0.7418    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    1.0270   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    0.3786   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    1.4438    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9188    0.1595    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    1.6271   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824   -0.2079   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    2.0082    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4086   -0.4060    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    2.2269    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5542   -0.8442   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8498   -1.0144    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    1.0024   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766   -1.2849   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   -2.0934    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270   -2.0302   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -0.0723    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    1.6261    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    1.8183   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    0.1286   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    1.1790   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -0.5288   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    2.3772    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    0.6781    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -0.6393    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656    1.0711    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    0.6959   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    2.4068   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331   -1.1292   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2102    0.5777   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    1.2270    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    2.9305    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6805    0.5309    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2699   -1.1575    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004    2.5067    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773    3.0518   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2983   -1.7916   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7031   -0.1003   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1486   -0.0743    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7415   -1.7746    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6561   -1.3280   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312   -1.0833   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8864   -3.0536    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9864   -2.2731    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -2.9794   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -1.4273   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079   -1.9199    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -2.7695   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  1  0  0  0  0
  3 51  1  0  0  0  0
  4 20  1  0  0  0  0
  4 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9814491

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
14 0.06
17 0.66
18 0.28
19 0.28
2 -0.57
20 0.28
3 -0.68
4 -0.68
51 0.4
52 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0095C1DB00000001

> <PUBCHEM_MMFF94_ENERGY>
9.8109

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11167940273716687845
10066227 49 18409448081931342827
11719270 70 16845299341415594557
12838863 1 18189327984233431202
13533116 47 18201719578503064161
14216079 64 18410573990295802981
14251740 57 17774451460525746854
14347332 77 18341050723073217609
15183329 4 18272941535525027385
15352257 5 18408888473409671771
1754908 1 13038909976220692911
17857418 61 18272369763070638929
18335252 114 11818991872772173154
20645477 70 18407760331250299904
21344244 78 17060335219415709384
21360443 89 18042677297275837666
3014965 18 18411416203075255933
33532 11 18412543245891733607
34797466 226 17168145676072124301
397830 11 10951757634674370997
439807 62 18333450932739573067
59682541 52 18041003976824688909
6025842 7 18338520845739141924
6438161 24 18334851714637109883

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
25.89
2.42
1
62.81
0.39
-0.19
14.88
-0.18
-5.08
0.25
-1.02
-0.04
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.063

> <PUBCHEM_SHAPE_VOLUME>
244.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$