5370229
  -OEChem-04252402303D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.8773   -2.4166   -0.0064 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006   -0.2774   -0.0024 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339   -0.9124   -0.0490 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -2.6434   -1.1493 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -2.6703    1.0308 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -2.0772    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.0094    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -1.3260   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    1.0740    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    0.1000    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -1.1317    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.8784   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    1.6199   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079    1.5808    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -1.4253    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785    2.6727   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    2.6336    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583    3.1794    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -0.4883    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594   -0.8838    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713    0.1802    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    1.5148   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    2.2190   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794    1.3657   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    1.0483    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    1.2364   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    1.1666    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228   -2.4745    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176    3.0977   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    3.0282    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    0.5650    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    3.9990    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    2.0185   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    3.2969   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2276    1.6287   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  2  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5370229

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
12
15
14
7
6
16
4
5
11
3
2
8
13
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 -0.15
11 -0.01
12 1.2
13 -0.15
14 -0.15
15 -0.11
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.08
20 0.64
21 -0.05
22 -0.15
23 -0.15
24 -0.11
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.34
5 -0.34
6 -0.57
7 -0.05
8 -0.14
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
5 1 7 8 10 11 rings
5 2 21 22 23 24 rings
6 9 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051F17500000001

> <PUBCHEM_MMFF94_ENERGY>
49.235

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18114189609320138520
10014705 185 18335700503190788653
10050765 1 18338517422143967027
10076449 9 18130499838902264543
10319688 45 18052816137474176423
10411042 1 17978510068544389655
10595046 47 18411134775417272262
11101153 10 18192433189062371036
11315621 246 17416400081359692630
11405975 8 18337670798459208938
12107183 9 18120085079758876674
12390115 104 18340779164626678538
12403259 118 18411690003129953562
12788726 201 18265319772066130091
12925494 130 18412539920632998808
13073987 5 18334857225697770746
13167372 99 18409728457438149608
13631057 29 18338513157425759755
14856354 85 15338010826396880823
15183329 4 18412544280805025632
15196674 1 18410573985895197672
1577012 14 18260830398250625512
15778101 99 18411985728349281248
17844677 252 18411707603774141550
17980427 23 18187088364276213990
19427546 20 18411415142154998015
20281389 69 18261393317601316048
20691028 202 18198624328532908641
21033648 144 18335132038631332748
21033648 29 18059562616720715656
21065198 48 18334008389904693610
21236236 1 18410855473018344951
21279426 13 18343308038030547204
21315763 129 18410291458788831516
21756936 100 17346045455103215377
21796203 349 17251775801839423579
22956985 138 16891183344353955611
23559900 14 18268701899585956552
249057 25 17822573923619931614
2747138 104 18117851112142943778
283562 15 18335979852871513635
2838139 119 18191862323378695756
32027 91 17700431186914794790
3472631 163 18341049605906499548
350125 39 18412265060411682937
4073 2 18114188549317908242
4144715 1 18336557066458622250
4214541 1 18410855460608242186
497634 4 18335134306394968983
5081480 168 16200145534524404938
5104073 3 18259984847485389194
5969126 39 18270391819626657783
6327066 14 18264202513918089741
7237137 82 18343301491682645509
7808743 9 18338232669948486584
90127 26 18335713728096992586

> <PUBCHEM_SHAPE_MULTIPOLES>
473.92
16.52
3.59
0.93
27.25
0.34
0
9.31
-0.18
-4.69
-0.05
-1.18
0.33
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.114

> <PUBCHEM_SHAPE_VOLUME>
264.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$