72068
  -OEChem-10091913433D

 33 35  0     0  0  0  0  0  0999 V2000
    4.6629   -0.5706   -1.1585 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412   -0.5301   -1.1807 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.2780    0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.8512   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    1.0890   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    1.0862   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -0.2998   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -0.3015   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.0741    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -0.8834    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -0.8853    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.2855    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -0.2887    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    0.4746    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523    0.4390    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    0.8663    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474    0.8416    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415    0.3667   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9321    0.3825   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    2.0074    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    2.8425   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    1.6824   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    1.0215   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    1.0168   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    1.6782   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -1.8860    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901   -1.8852    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945    0.7560    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    0.6903    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139    1.4834    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352    1.4379    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541    0.5073   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365    0.5395   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  3  0  0  0
  8  9  1  0  0  0  0
  8 11  2  3  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72068

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 -0.11
11 -0.11
12 -0.01
13 -0.01
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.11
19 -0.11
2 -0.08
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
5 0.14
6 0.14
7 -0.12
8 -0.12
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
5 1 12 14 16 18 rings
5 2 13 15 17 19 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001198400000001

> <PUBCHEM_MMFF94_ENERGY>
47.6923

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18261128360414490229
11089746 13 18060415833079669576
11401426 45 18410572894641286135
11646440 116 18270975608634513073
11796584 16 15502374517414028849
12011746 2 18411983563717289136
12107183 9 16409878249164160547
12236239 1 17917710193415164127
12390115 104 18198352762066400153
12507557 5 18333735736843212129
12516196 113 18413387648503218157
12616971 3 16443345416408841862
12788726 201 17749382620618307224
12815109 37 18187082853711892001
13140716 1 18116156755859773147
13533116 47 17385714761049675130
13583140 156 15841266055604119271
13862211 1 18334007298239071742
14251764 18 17748829610136560681
14528608 73 17846494841999907502
14573314 32 17274829034093005516
14790565 3 18335147513441061524
15048467 5 17989205945036802441
15099037 51 18334013916894334447
15183329 4 16415205554920317466
15788980 27 14979954770284707973
1601671 61 18333449837380221470
17834072 33 16773793705681562670
19141452 34 18272931656588823262
19489759 90 16774080665864247257
19784866 170 18334861597504771611
21150785 3 17561075934550237501
21236236 1 18336263427765283693
21641784 216 17677063334391703564
22224240 67 18334015004101471667
23402539 116 18273210915251379423
23536379 177 16630529518141350854
23559900 14 16845282869577957163
23569914 2 16195601093700336560
23569943 247 18055363435174700630
23845131 108 17330272771429614064
26918003 58 16732704952099303417
300161 21 18413102849348304007
314173 85 18407762529688032037
34797466 226 16343706572823993641
34934 24 18334570248229767251
4072396 5 18040988523252425586
4340502 62 15574713590828941202
4463277 17 18334296465539158924
5104073 3 18042127733294671352
5374978 207 18187358818925901274
542803 24 17489869332246983163
59755656 215 18334861559277756198
7495541 125 16009042712614005397
9971528 1 18343306950517617612

> <PUBCHEM_SHAPE_MULTIPOLES>
392.84
14.73
1.43
1.09
0.03
0.1
0.04
-2.52
-0.32
0.03
-0.01
-0.03
-0.07
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.084

> <PUBCHEM_SHAPE_VOLUME>
222.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$