66495
  -OEChem-10101914433D

 41 43  0     0  0  0  0  0  0999 V2000
   -0.3410   -2.6786    2.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    3.0498   -0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648    2.4787   -0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -0.1395    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -1.5339   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.7035    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    0.5777    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -2.5716    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -1.6520   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.5200    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    0.2147    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    0.6754   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    1.5375   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -3.8213   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -2.4196    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -2.9016   -2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -3.9863   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    2.3084    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    0.8621    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    1.4640   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    2.1849   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    2.2805   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    1.8472   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.3300    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.8292   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041    1.5550    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -0.5527    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    0.0660   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    1.8133   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -4.6762    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -1.4471    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -3.1551    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -3.0295   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -4.9591   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    2.9404    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    0.5893    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    1.4405   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    2.9492   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -2.5972    3.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593    3.5494    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940    2.1210    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 39  1  0  0  0  0
  2 22  1  0  0  0  0
  2 40  1  0  0  0  0
  3 23  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 18  1  0  0  0  0
 10 26  1  0  0  0  0
 11 19  1  0  0  0  0
 11 27  1  0  0  0  0
 12 20  2  0  0  0  0
 12 28  1  0  0  0  0
 13 21  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66495

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
9
13
14
4
5
15
7
10
16
6
8
11
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.42
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 0.08
23 0.08
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.4
4 0.43
40 0.45
41 0.45
5 -0.14
6 -0.14
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
6 5 8 9 14 16 17 rings
6 6 10 12 18 20 22 rings
6 7 11 13 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000103BF00000001

> <PUBCHEM_MMFF94_ENERGY>
76.5694

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18113913636787435930
11101153 10 17254556518676072660
12553582 1 17403174189438933406
12788726 201 18048299330758339810
13149001 5 17907048121370213335
133893 2 17909832037698749753
13681431 1 17620189836813329569
15906896 17 18263076789587480082
16752209 62 18197202857702819526
1813 80 10953749850047224848
20567600 347 18340478994058261839
20600515 1 16745333092110275248
21524375 3 18336814342871843977
2255824 54 17982450391351340373
22907989 373 18052826028740979452
23419403 2 17836974097790300555
23558518 356 18261110806894149194
23559900 14 17554593008272504053
23598288 3 18263920119796681090
238 59 18126298449493697375
283562 15 17757544527970731152
3091708 16 9193814449886172188
394222 165 18191565489957182713
4409770 3 18197213869782701838
474 4 18268425733326226913
497634 4 16807571940681454588
58260988 114 17168422791798987088
6138700 20 17910957938196826078
70251023 43 17622172265638725929
7364860 26 17769929087190019645
81228 2 17903339743495580521
90316 7 17693949896011148302
9841814 1 17470445136882887377
9981440 41 18272645762248780240

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
5.86
5.13
1.79
2.81
4.67
-0.54
-9.39
0.31
-1.92
0.97
-0.33
1.47
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1002.237

> <PUBCHEM_SHAPE_VOLUME>
245.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$