98356
  -OEChem-05042419013D

 33 34  0     1  0  0  0  0  0999 V2000
    1.3289    1.1965   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -1.4990    0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.8946   -0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.1428    0.4769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3555   -0.5080    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -1.1219   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.5013    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -0.5854    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704    0.1612    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.7253    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    1.6982    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    0.6789   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -0.6644    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014    0.3641   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8359   -0.9792    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729   -0.4649   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -2.2546   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -0.1236    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -1.5174    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -0.5263   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -1.2405   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -2.1021    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    1.5174    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    0.5371    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883    1.1124    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    1.3236   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   -1.0714    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    0.7640   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367   -1.6252    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3917   -0.7103   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -2.9807   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -2.8171   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -1.6121   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98356

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
33
38
2
46
26
43
35
45
52
5
37
13
51
15
39
29
34
20
40
9
8
47
44
23
27
10
48
21
18
50
24
36
16
6
32
41
11
49
22
31
12
25
17
7
28
14
3
30
19
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 -0.14
11 0.71
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.28
2 -0.36
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 0.28
6 0.14
7 0.14
8 -0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 1 4 6 8 10 11 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001803400000001

> <PUBCHEM_MMFF94_ENERGY>
44.4357

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676210143285139283
10912923 1 16845574244580664763
11405975 8 18260828185688379745
11471102 20 18409728469769163424
11615757 297 18341896294500466345
12236239 1 17561082506061203099
12403259 415 17894349982208890301
12616971 3 17917713509193155159
12916754 54 18410859875950602273
13081056 2 18186517730948202053
13167823 11 18341890818549396327
13760787 5 18131070450549573969
13862211 1 18268429041158257798
13911852 28 18054510197535796614
13955234 65 18270961357864440096
14350574 20 18334583438258618211
14573314 32 17821727217339705991
14863182 85 16343991278111886574
15242439 84 17968094201124144691
15477762 27 18341897368532433898
15788980 27 17703789189286729651
15848700 24 18341051801336251534
15961568 22 16805887428089996252
17349148 13 17704078373603473942
17844677 252 18411142420290085205
17870717 6 17894918395524547687
1813 80 17916036672403904462
18186145 218 18040154007128291657
18222031 100 18271524187748862430
19026448 4 18040996276005822929
193927 3 18130236956031992798
200 152 18202279195746044649
20281475 54 17917708037325789683
20369508 70 18260823779146912026
20645477 56 17603862244746161413
20645477 70 18410856564198760850
21065201 7 17095237042843495561
221357 26 18335415742944171325
221490 88 18335991977015148338
22646028 1 17775846804836514827
22943178 12 18114465668558905531
23402539 116 17775283824997566721
23557571 272 17676202507260853621
23559900 14 18260544537014982089
23596394 208 18186796950608282843
29717793 49 18131067113243934149
312423 11 18271822201985260249
3268164 11 16660630887400073551
32948 21 17603581872563182823
351380 180 18333725823568095345
3545911 37 18338800129902158288
4214541 1 18335981987374696809
4990 188 18113616776683580338
5104073 3 18412545388146797193
5281201 14 18334295366075043029
573450 72 16415761899451466275
633830 44 18113609110525562007
7471813 234 17917987265686874136
77779 3 18408603690906820337
90127 26 17967253109252268889
9709674 26 18115312314140461099
9971528 1 18272084972948725672

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
12.13
1.93
0.98
5.39
0.65
0.11
-3.88
1.89
-3.35
0.26
0.86
-0.14
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.058

> <PUBCHEM_SHAPE_VOLUME>
187.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$