5280544
  -OEChem-05102407113D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.0604    0.7471    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -2.7341    0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -2.0273   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    2.9482    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -3.0195    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    2.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327    0.9118    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.6949   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.5654   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -0.3724   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -1.8871    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -1.6420   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.0367   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -0.8194   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    1.7115    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045    1.5914   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    0.3284   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    0.1129   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.1324    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    0.4314   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    0.4512    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080    0.6005    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812    0.2321   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -0.0152   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    0.0197    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    0.5453   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    0.5818    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761   -2.4387    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -2.7488   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    2.8371    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282    2.4260   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5438    0.9762   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  2  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280544

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.05
11 0.47
12 0.09
13 0.03
14 0.08
15 0.08
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 0.08
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.53
5 -0.57
6 -0.53
7 -0.53
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
1 6 donor
1 7 donor
6 1 8 9 10 11 12 rings
6 13 18 19 20 21 22 rings
6 8 9 14 15 16 17 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>
343

> <PUBCHEM_CONFORMER_ID>
0050932000000001

> <PUBCHEM_MMFF94_ENERGY>
66.2007

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.781

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269816728042810026
10411042 1 17762056936197263051
10493431 412 18340778027252097377
10498660 4 18411419475297243813
10646746 165 18413386536333217096
10670039 82 18334866000247021316
11315181 36 18040714818414826588
12107183 9 17901373508052943762
12173636 292 18339077069382946093
12236239 1 17749386001458383312
12390115 104 18200325329171410257
12403259 415 17988639735736089952
12403814 3 17385719193055023541
12596602 18 17313386781276675376
12788726 201 17391092673921320842
13140716 1 18049164668232415139
14739800 52 18120648300596294280
14790565 3 18410303509871764077
15042514 8 18193561296730577395
15196674 1 18410855421479055686
16087824 20 18412260641913604935
16752209 62 18409726304662846426
16945 1 18410856598743193447
16988056 13 15522902030106803732
18186145 218 17846785091615740746
18915476 22 16988575554215615942
200 152 15719382966961429558
20510252 161 18343304764326438521
20645477 56 18412547613018905360
20645477 70 16702035149554002678
20715895 44 17681256781846635197
21033648 29 17775273993965340568
21267235 1 18337115690999979819
22122407 14 15936416632278177669
22182313 1 18269295516001977911
2297311 6 18341059613327842598
23366157 5 17970350304485193346
23402539 116 18412538846869198910
23557571 272 18272938262480457332
23559900 14 18272376330792858246
2748010 2 18266468611656505271
2916195 48 18201712999019309592
34934 24 18337948987975523597
4214541 1 18410855464971878692
469060 322 18264790881524190945
474 4 17603873290689799018
5104073 3 18336831883560473243
5265222 85 18269846479555861398
59755656 215 18340492149886325278
7064713 232 18335138652870788964
7364860 26 17982166725572621567
7808743 9 18409448076992823368
9709674 26 18342464750591924910
9981440 41 18334016081553064611

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
10.29
2.66
0.88
8.5
0.48
0
-4.37
0.01
-3.38
-0.01
1.04
-0.08
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.526

> <PUBCHEM_SHAPE_VOLUME>
216

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$