5100
  -OEChem-05132423473D

 36 38  0     0  0  0  0  0  0999 V2000
   -4.9319   -2.6799    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416   -2.6637    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    5.3924    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.0175   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -0.7239    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -0.7196   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.3257   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -1.0398    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -1.0347   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -1.0399   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972   -1.0325    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    2.0610   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    2.0557   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -1.7026    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -1.6933   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204   -1.7025   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -1.6912    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -2.0337   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -2.0215    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    3.4004   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    3.3949    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    4.1660    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -0.7866    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.7839   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -0.7866   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.7800    2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    1.5695   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    1.5603   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -1.9579    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -1.9450   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -1.9547   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -1.9440    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    3.9590   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    3.9497    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095   -2.8295   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192   -2.8131   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 35  1  0  0  0  0
  2 19  1  0  0  0  0
  2 36  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  2  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 11 26  1  0  0  0  0
 12 20  2  0  0  0  0
 12 27  1  0  0  0  0
 13 21  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5100

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.53
20 -0.14
21 -0.14
22 0.54
23 0.15
24 0.15
25 0.15
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
34 0.15
35 0.45
36 0.45
4 -0.06
5 0.03
6 0.03
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
6 5 8 10 14 16 18 rings
6 6 9 11 15 17 19 rings
6 7 12 13 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000013EC00000001

> <PUBCHEM_MMFF94_ENERGY>
80.8856

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410856559640432679
1100329 8 18337108939443434665
11101153 10 18408329887448478452
11833330 49 18337950069721830177
12363563 72 18409729564532883775
12532896 13 17403735549869021804
12553582 1 18338530689060398630
12707595 3 18334853961016483187
12730499 353 17686623850573691363
12788726 201 18118423759863084194
13134695 92 18337390551368196455
13140716 1 18411419466649105217
13149001 5 18046596007085265541
13681431 1 18340198721292611753
138480 1 14880032922778348516
13911987 19 17755325674893573356
13955234 65 17977953706711442171
14178342 30 18047179753539540906
14844126 61 18194110824947972922
15042514 8 18194689155073045195
15906896 17 17903645085605489979
16087824 20 18122344576460281101
17539 30 18196644103705573782
1813 80 18272381879252905198
20101258 96 18339089198470550226
20832881 197 18260268555977241555
20905425 154 18413395324137453036
21304303 282 17398354591407445772
21524375 3 17114375940900164152
2255824 54 17981330310771768853
23419403 2 17753855537294051868
23557571 272 18055912100751593206
23598288 3 17829639195823648282
3091708 16 9137491923861819345
4409770 3 17978231560640000477
474 4 17692818507283852929
59755656 520 17473256579398387230
6138700 20 18122915493382604636
633830 44 17479192198495381053
6442390 28 17405438697433314697
7364860 26 18122908895584324247
77188 2 18410574010937131197
81228 2 18196363728335520785
8272917 22 17979359986573214527
9841814 1 18261664995436008083

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
6.56
5.65
1.16
0.05
10.13
0
-10.2
0
-0.05
0
0
-0.75
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.66

> <PUBCHEM_SHAPE_VOLUME>
233.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$