160544
  -OEChem-09042103003D

 35 38  0     1  0  0  0  0  0999 V2000
    3.8112   -1.6066    0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    0.2270    0.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    3.4159   -0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   -1.2487   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -3.4813   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -0.5596   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -0.2732    0.5279 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0237   -0.0058   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -0.5980   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999   -0.3544    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    0.5000    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    1.8314    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -0.5287    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    2.0781   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -0.2193   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    1.0882   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    3.1034    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -1.9230    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    4.0277   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -2.8856    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -2.5874   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    0.1928    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -0.8478   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095    0.8892   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    0.4124   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -1.0233   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -1.2076   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011    0.6219   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994   -1.1246   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -0.3916    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    1.3198   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    3.3197    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -2.1833    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    5.1039   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -3.9260    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160544

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
23
27
11
21
19
26
25
17
20
28
18
16
10
5
14
7
2
6
22
12
15
24
4
9
13
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.3
10 0.09
11 0.08
13 0.03
14 0.14
15 0.08
16 -0.15
17 -0.15
18 -0.18
19 -0.01
2 -0.36
20 -0.14
21 0.71
22 0.1
3 -0.28
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.23
5 -0.57
6 -0.04
7 -0.05
8 0.38
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
3 6 9 10 hydrophobe
5 3 12 14 17 19 rings
6 11 12 13 14 15 16 rings
6 4 13 15 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0002732000000001

> <PUBCHEM_MMFF94_ENERGY>
61.5408

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18196910238240927754
10411042 1 18266175217813492123
10616163 171 18411419480082931974
1100329 8 18410857672817580393
11056379 131 18339652148629706422
11833330 49 18335978739941681744
12107183 9 17613426754615142546
12173636 292 18121214273462438876
12553582 1 18336540616227327211
12788726 201 18261106361719088506
13140716 1 18341053007657884409
138480 1 15888837096294673825
14508225 48 18339630261212693501
14790565 3 18051697646591504873
15042514 8 18409453561771204723
15463212 79 18042119856635743608
15961568 22 18192708063550501992
16087824 20 18337952295680863133
16752209 62 18264477412755869024
17539 30 18412254034887612869
17818456 19 17903060150384543418
1813 80 18198641005848064455
19591789 44 17979636741291170313
20510252 161 18269836411071247224
20693207 138 17701560432526638606
20871999 31 18335697260495832951
21065201 7 18341891832588835738
21426921 1 18410575059452463904
21728266 224 18261940895972423402
22849341 161 18194425483231902691
22907989 373 18409168792280161524
23402539 116 18411974745795957351
23419403 2 17559939073707566249
23557571 272 18272651221500658536
23559900 14 18127686033943449810
2748010 2 18194096724838981873
3091708 16 9349173205418727233
3178227 256 18335998484866639041
335352 9 18410852201266355991
3421961 26 17979074117581508499
7364860 26 17617937371643723353
81228 2 18411141354684301401
9709674 26 18199469874976284662
9981440 41 17832139420577360865

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
8.68
4.42
0.88
14.96
2.18
-0.23
-5.39
-1.61
-6.15
-0.08
0.75
-0.09
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.638

> <PUBCHEM_SHAPE_VOLUME>
219.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$