6710704
  -OEChem-09042103043D

 35 37  0     0  0  0  0  0  0999 V2000
    0.5614    2.0621    0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -2.6313   -0.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    0.6025   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -1.7441   -0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -0.3019   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    1.0194    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    0.5564   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -0.6017   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -1.3245   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.3913    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036    1.3260    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    0.3068   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -1.0155   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805    1.7679    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    0.4764   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    0.1501    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    0.3206   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515   -0.0055    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5747    0.0794    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -3.4081    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310    1.9738    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648    2.3712    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -1.8054   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510    2.6795    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    0.6629   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158    0.0800    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746    0.3866   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678   -0.1933    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6539   -0.0421    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -2.8959    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -3.6224    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -4.3543    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    2.0255    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    2.3628    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    2.5855   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6710704

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 0.03
11 -0.15
12 0.08
13 -0.15
14 -0.07
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
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 0.15
3 -0.36
4 -0.57
5 0.09
6 0.08
7 -0.01
8 0.47
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
006665B000000002

> <PUBCHEM_MMFF94_ENERGY>
86.137

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.563

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18041274487193075784
10090160 65 18407757049483432876
10411042 1 17834958564502647198
10493431 412 18341053020679676240
10967382 1 18411700972112391550
1100329 8 18268711799965939960
11471102 20 18411698777099253748
12107183 9 17407974193375378753
12236239 1 17632860811382171209
12596602 18 17561086921240098043
13140716 1 18268148853927470064
13583140 156 16588567812245059589
13631057 29 18057032730739378055
13862211 1 18412822461061577374
14386348 63 18040722450597858113
14787075 74 18202563999016818488
14790565 3 18266464389492884004
15196674 1 18340488854849810781
15375358 24 18186241718900684859
15375462 189 18131630045954189161
16945 1 18411699863784014844
18681886 176 16558740269729314357
19489759 90 16370722634723570653
200 152 18201997725243934993
204376 136 18409731798205313470
20645477 70 18340482253769965839
21033648 29 18261938722297367853
21054139 6 18270389628771298183
21267235 1 18341057315847588238
21623969 137 18335430088176852243
221490 88 18192997006519902326
22224240 67 18340485672394933464
23402539 116 17632858629069669709
23536379 177 15554456188720433212
23557571 272 17095803227044661981
23559900 14 17314236561677987091
2871803 45 18338518543208649772
335352 9 18412265065218177972
33824 294 18408886209239070938
34797466 226 15123509271781489920
34934 24 18413384349841656503
350125 39 18050291663149890763
4072396 5 18335405860408591376
42630746 31 18342177756666192926
4340502 62 17240482507023348498
4409770 3 15245623533250340833
474 4 18411981403116754120
474229 33 18409730685903657944
5104073 3 18264490589752827265
542803 24 17132117948288863969
59755656 215 18410579449236491182
602551 16 16515696584224664331

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
10.98
2.41
0.94
3.94
1.95
0.04
-3.74
0.22
-2.98
0.31
1.13
0.05
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.866

> <PUBCHEM_SHAPE_VOLUME>
219.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$