70510339
  -OEChem-04232413513D

 29 29  0     0  0  0  0  0  0999 V2000
    1.2591    0.1362    0.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -0.1195    0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -1.9834    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400    1.3733   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615   -0.2215   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    0.9840    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739   -0.8818   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -0.7901   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150    1.5293    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568   -0.3366   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0274    0.8690   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951   -0.1058    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -0.7976    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -0.3624    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    0.3735    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    0.4747   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393   -0.1413   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    1.5230    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -1.8217   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -1.8515   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2276    2.4656    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453   -0.8505   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0266    1.2929   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    0.9574    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3968    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    1.4183    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    0.0395    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8361    0.3155   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880   -1.2134   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  2  3  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70510339

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 -0.15
11 -0.15
12 -0.14
13 0.71
14 -0.07
15 -0.07
16 0.66
17 0.06
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0433E70300000001

> <PUBCHEM_MMFF94_ENERGY>
48.7456

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18335423465025934728
10354089 29 16081088186744723828
106641 1 14418142828588744697
10670039 82 18272088257961040489
10730089 173 18272370854161325641
11315181 36 18114183064528080603
12091667 2 18343865528505554787
12236239 1 18260827102850153643
12596602 18 16008746901021130385
12670543 26 17917997152854115126
13167372 99 18040995099232646356
13288520 33 10015862081437578443
13533116 47 16081355325199910856
13631057 29 17895757439140655683
13668630 136 14548739516779592204
13862211 1 10519984863578802857
13955234 65 16515952697968144680
13964095 4 18131635577993333612
1420 363 14692573234125965140
14251752 14 18060700568226760054
14528608 73 18341890813927056560
15048467 5 18186519899400219365
15183329 4 18202569454120844522
15348495 7 14129352822461884444
15716309 27 9583519815254374576
15778101 99 17989210309646903721
17834072 8 17418374696868442752
17834076 25 18335138691588174226
17857418 61 10375871870189056748
18643901 69 16558459895065663583
19489759 90 17846780706681004153
20281389 69 18186515501675747456
20621476 8 18260547784542994726
21267235 1 18131348657541546911
22224240 67 14851606596046737545
2297311 6 17346880061885619257
23035841 295 16917349251445916167
23081809 10 18408877430135988026
23198884 109 18413108363875036315
23402539 116 18131347518499611196
23559900 14 16844997013576219531
2767999 5 18261108582295989388
29717793 49 15123514713789630800
3004659 81 18271247128278256414
351380 3 10952051143220789413
3545911 37 18131067130719195779
542803 24 18260264148575267938
59682541 35 13118294693295603244
59755656 215 17346600755234410126
59755656 520 18259980487598126659
7062679 6 18410015403433484193

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
18.87
1.29
0.87
17.87
0.04
0.11
-5.08
4.51
-0.91
0.02
0.22
-0.09
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
669.655

> <PUBCHEM_SHAPE_VOLUME>
184.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$