5281946
  -OEChem-09042102083D

 33 35  0     0  0  0  0  0  0999 V2000
    0.0306    1.0852   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -2.3146    0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7946   -1.8848    0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279   -2.7449    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869    2.8101   -0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -0.4527    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    0.8329   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    0.0129    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -1.2735    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -1.5939    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    0.4225    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.6497    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    1.9319   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794    0.4511   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    1.7394   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.5094   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    0.7244    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    0.8977   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    1.1128    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    1.1993    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -2.8154   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616    2.9364   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    0.2993   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    0.2888   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.6621    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    0.9675   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    1.3481    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    1.5023    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -2.5694    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -2.0715   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -3.2066   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -3.6471   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    2.4949   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281946

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 0.03
12 0.08
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
33 0.45
4 -0.57
5 -0.53
6 0.09
7 0.08
8 0.05
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0050989A00000001

> <PUBCHEM_MMFF94_ENERGY>
71.625

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268972333183035752
10411042 1 17617098452493322147
10498660 4 18411982442435984456
10616163 171 18336830891343931707
10646746 165 18412542128577861464
11132069 177 18409449223410961449
11963148 33 18191582162874020171
12173636 292 18338231575111393973
12236239 1 17604143831196985560
12390115 104 18270695190109305361
12403259 415 18201721795017314688
12403814 3 17313096467183468565
12788726 201 17319028513057583034
13140716 1 17904205076632536139
15042514 8 18120658199599028355
15196674 1 18409729538751926370
15536298 74 18340488850575838679
16087824 20 18411133655416985671
16752209 62 18265613358997587026
16945 1 18337955704950946643
1813 80 16806151157173805994
18186145 218 17918000494343978912
200 152 15051744092333966416
20510252 161 18343023323736047969
20645477 70 16845305934079649884
20691752 17 17313107393327211010
20715895 44 17753592565126922205
21033648 29 17987786536298912664
21279426 13 18270125604684346574
22149856 69 18119271484705700465
22182313 1 18338818748554108119
2334 1 18409730617184382547
23366157 5 17969504805913282258
23402539 116 18338508754719765015
23557571 272 18270694154525853660
23559900 14 18126000464837391358
2748010 2 18336835169547999047
34934 24 18411694358058064485
350125 39 18120376454170674996
469060 322 18192171462845954265
474 4 17821733823009898056
495365 180 17845921927912133578
5104073 3 18263932034236505201
5265222 85 18196661903337068596
58051976 378 18410009927376270037
59755656 215 18267305335831244238
633830 44 18131346419178283916
7364860 26 18127408960728137630
77492 1 17459182036236659648
7808743 9 18335705000607597276
84936 182 18128252281550929640
9709674 26 18411142428426612079
9981440 41 18334856134180037586

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
9.12
2.79
0.95
2.13
1.38
0.01
-5.41
0.17
-1.7
0.24
1.13
-0.09
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.069

> <PUBCHEM_SHAPE_VOLUME>
213.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$