70649010
  -OEChem-04262405323D

 34 36  0     1  0  0  0  0  0999 V2000
   -1.6357    1.8006    0.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    0.7070   -2.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    1.3682    1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335   -1.4892    0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    1.4986   -0.5197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1497    0.3159   -1.2838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6550    2.4425   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -0.1417   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    0.6159    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    1.0306    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -1.3520   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.1444    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    0.1572    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -1.8012   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -1.0479    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.2417   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   -0.7813    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -0.5868   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185   -1.6099    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.5127   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    2.0955   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -0.5413   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    3.2692    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    2.8983   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.9553   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062    0.7476    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    0.9329   -3.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532   -2.7420   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    0.9584   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.8735    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043   -0.5094   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184   -2.3314    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -2.1575   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368   -0.8445    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70649010

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
8
14
30
34
42
33
31
9
7
25
18
10
19
32
22
13
35
29
41
21
40
26
23
12
17
44
39
28
6
16
4
20
24
37
11
36
38
3
43
2
15
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.42
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.53
5 0.06
6 0.42
7 0.28
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
043604B200000001

> <PUBCHEM_MMFF94_ENERGY>
61.2976

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 10809353234861335758
11046707 91 18408885113826932754
11140007 195 16988577809062733686
11578080 2 18115007684747820388
11725454 13 12175629434292994171
12251169 10 17418097654287405973
12553582 1 18411693305342852958
12633257 1 17418098745177808131
12670546 177 15068913004539663618
12714826 92 18270396088380868960
12824470 246 18187078417242758010
128620 24 17676204667782033278
12892183 10 17203040906271853187
13103583 49 18271263684970890867
13533116 47 17977102689450031427
13911987 19 15431188875316271678
14251764 30 18337402586046570306
14251764 38 12175362269836786331
15061688 2 11455896857928746435
15209289 33 18410294704998539818
15239191 94 18408317783302580458
15375462 189 18335983146614868646
15848702 105 8862938360226894373
16752209 62 18266440036890652493
16945 1 17989486294858961093
17349148 13 17417529241715937351
17804303 29 18202567276108292817
1813 80 18114473304852612918
18186145 218 13767930087647471972
19422 9 18334300833874164268
19765921 60 10665218255091117429
19784866 135 18411697651791409777
200 152 17168146702711309976
20291156 8 18409165532247002402
20388580 30 17822299032005217781
20871999 31 15502093055517346155
21033648 29 15123223274214766490
21475661 188 13829869979908187683
21731228 192 14333126381657432261
21731516 1 18336535080003510492
22950370 63 18334866025420894475
23184049 59 15626225697684290884
23382010 3 12179838420517220477
23402539 116 16153708662074540732
23419403 2 13897343787485024181
235170 7 15647048265813201218
23559900 14 18410565197791347144
238 59 15285357285038158794
2838139 119 13038360082366789771
328317 168 8286201638873372099
3323516 105 15357982312468813271
351380 180 12967135990518823275
4325135 7 18409168840374133620
465052 167 18340779242385002419
5262128 65 15936693653774604734
57724786 102 13973964337635244730
6786 2 16889188280098940605
7097593 13 17345178102983373208
7970288 3 18408885161188735195
83771 10 18333450949687125736
90316 7 18272656731680150393

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
8.47
2.05
1.59
1.57
0.38
-0.42
-6.4
1.57
-0.65
0.23
0.24
0.12
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.836

> <PUBCHEM_SHAPE_VOLUME>
206.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$