70692265
  -OEChem-04262403193D

 40 41  0     1  0  0  0  0  0999 V2000
    1.8449    2.7104    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -2.6943   -0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -0.9836   -0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195   -1.8412    1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    0.0661    1.0726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    1.0649    0.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6714    1.4962   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    0.5052    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    0.3327   -1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    1.0238    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    0.5134    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -0.9133    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551   -0.7918   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    1.3717    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -0.8518    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -1.3589   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    0.8647    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -0.5006   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    3.5285   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -3.5025   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -0.0396   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    1.9350    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725    2.0039   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648    2.2162   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -0.3489   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079    0.0131    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878    0.4234   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    1.8956    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293   -1.6111   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -1.4941    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    1.5834    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    4.5606   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    3.2183   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    3.4869   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -3.5006    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -3.2274   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -4.5326   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035   -0.5963   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876    0.4308    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820    0.6955   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70692265

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
6
14
16
49
32
22
19
27
34
7
21
4
29
15
8
18
5
2
36
46
40
48
12
10
23
13
17
51
9
35
11
44
31
20
25
28
47
43
3
50
24
41
37
42
39
30
38
45
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.18
11 0.03
12 0.62
13 -0.14
14 0.08
15 -0.15
16 0.08
17 -0.15
18 0.08
19 0.28
2 -0.36
20 0.28
21 0.28
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.57
5 -0.73
6 0.44
7 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0436ADA900000001

> <PUBCHEM_MMFF94_ENERGY>
79.9971

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 13840263719238808150
11806522 49 18272089375132110872
12553582 1 18124038931592399203
12596602 18 16558742464510421931
12916754 54 18336549425674580617
13083527 12 17901370213924284426
13402501 40 18262526995689196715
13583140 156 18409442575424216543
13675066 3 11671790403113175833
13862211 1 18340764854571381138
14576447 43 18272362049504469830
14844126 61 16389585516644296098
15961568 22 16734106932399218461
18186145 218 17968089833385374849
19433438 38 18260267425893848971
200 152 18202562865161042737
20028762 73 18059571438236220030
20645477 70 18335419118582620705
21054139 6 18271514369042323518
21709351 56 18410008840607320733
221490 88 18409168835309033073
2255824 54 18412263977726548196
23402539 116 18338797819172914160
23557571 272 17603585232034755973
23559900 14 18408876356884917233
23598288 3 17489591130600393817
2838139 119 16081955727231191454
3060560 45 18411412930283659812
312423 11 18271258200223975697
314194 84 18130785642393697398
46194498 28 18040996280306390317
4921388 177 17458350724026344419
5104073 3 18342736278102183512
5281201 14 18260828232812018837
7495541 125 18259989309586884088
9709674 26 18335421279373209155

> <PUBCHEM_SHAPE_MULTIPOLES>
403.71
11.23
3.15
1.01
4.22
0.2
-0.14
2.96
-1.4
-2.21
-0.29
1.27
-0.06
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.325

> <PUBCHEM_SHAPE_VOLUME>
227.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$