443648
  -OEChem-06042102413D

 52 55  0     1  0  0  0  0  0999 V2000
    1.4682    1.0203   -0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.0628    1.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.1207    1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    3.3400   -1.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.5125    2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    1.8254   -3.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -1.4190   -0.3104 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4907    2.8959    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5398    0.2600   -1.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -5.3978   -0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    2.2945    0.6930 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5737    2.1945   -0.8265 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8761    1.2212    1.3943 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1013    2.1163   -1.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4511    1.1745    0.8430 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9445    1.8982   -2.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -0.0540    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -1.2704    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    0.9086    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    0.7617    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -0.3957   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -2.3583    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    1.7507    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -0.5643   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -3.3698    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -2.3572   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084    1.5792    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040    0.4236   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -4.3936    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -3.3811   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141   -4.3995   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    3.2954    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    1.3093   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    0.2415    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    3.0404   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    2.1068    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.9582   -3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    2.7186   -3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    1.2308    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    3.1494   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    0.8238    3.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    1.0979   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736    1.7968    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -1.4702   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284   -3.3733    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -1.5698   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666    2.3486    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -5.1808    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -3.3800   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    3.1124    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686   -0.5945   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -6.0146    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4 12  1  0  0  0  0
  4 40  1  0  0  0  0
  5 13  1  0  0  0  0
  5 41  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 50  1  0  0  0  0
  9 28  1  0  0  0  0
  9 51  1  0  0  0  0
 10 31  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 44  1  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
443648

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
33
2
30
26
62
57
59
58
44
5
35
64
21
42
10
6
9
3
17
51
29
60
16
7
38
32
63
43
46
27
55
34
19
50
39
36
52
48
20
25
4
54
18
14
24
56
61
11
45
31
15
37
23
28
22
41
12
13
49
40
53
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
17 0.09
18 0.85
19 -0.18
2 -0.36
20 0.03
21 0.92
22 0.09
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.68
30 -0.15
31 0.08
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
51 0.45
52 0.45
6 -0.68
7 -0.87
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 donor
1 9 donor
6 1 11 12 13 14 15 rings
6 20 21 23 24 27 28 rings
6 22 25 26 29 30 31 rings
6 7 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
41

> <PUBCHEM_CONFORMER_ID>
0006C50000000001

> <PUBCHEM_MMFF94_ENERGY>
101.2371

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.368

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 18199761245161746283
11045515 52 17615696128490795651
11049842 53 18410013282251967928
11578080 2 17827347779062755357
11582403 64 16341416324710754872
12156800 1 11644047555590562438
12422481 6 17970604343215734824
12788726 201 17395858025829538458
133893 2 18267881488102839315
13540713 5 17916302741670703281
14415361 192 17389944453707536210
15163728 17 18263375818216770957
15297060 5 18268159810505366217
15439362 3 18337113367058467880
17980427 23 17556010291349950351
1813 80 17901661570956059515
20567600 347 18272085036845961183
23366157 5 18337389314744773259
23419403 2 17764002693878229062
23559900 14 18055900006260935499
23598288 3 17683240635640174762
25222932 49 17487029388998505607
27425 322 17557115583861963849
4017518 198 18342740750345260694
4409770 3 17760655058570726630
474 4 18333731316984299715
5081480 168 18047465626472358413
5171179 24 17973434404583326557
57527295 17 17058682640390612108
6287921 2 18334859364285275701
9981440 41 18338236080331790075

> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
9.37
5.81
2
11.99
8.44
-0.66
-7.45
-0.89
-8.09
-0.58
-1.58
-1.59
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1267.854

> <PUBCHEM_SHAPE_VOLUME>
310.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
