159278
  -OEChem-09272321033D

 41 42  0     1  0  0  0  0  0999 V2000
   -1.4866   -0.8508    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    0.5701    1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    2.3265   -1.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -0.3008   -1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    2.7009    1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -3.4654    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1313    0.2170   -2.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    1.3289   -0.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4512   -0.0407   -0.9522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8475    1.5504    0.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8557   -1.1420   -0.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3284    0.3509    0.9646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9025   -2.5024   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -0.5066    1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -0.2303    2.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -0.1105    0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -1.2444    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.1313    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -1.1337   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    1.2422   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    0.1096   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    1.4486    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.0312   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    1.7563   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999   -1.2243    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    0.2649    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -2.5012   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -2.8084   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484    2.1502   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2725   -0.3184   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    2.5379    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -0.6136    2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -1.4450    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    0.7005    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -1.0252    2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -3.1808    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -2.2169    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    2.0197    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -2.0237   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    2.2134   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672   -0.6630   -2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
159278

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.28
15 0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 0.08
29 0.4
3 -0.68
30 0.4
31 0.4
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.45
5 -0.68
6 -0.68
7 -0.53
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
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 7 donor
6 1 8 9 10 11 12 rings
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00026E2E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.1158

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.035

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17846500330925998678
10498660 4 18337668719415131234
10730089 88 18131356297344069079
11543360 7 18410298051199478074
12363563 72 16056880200338616096
12596599 1 18334862723013017692
12707595 3 16630803309896257978
12892183 10 9367342618214819352
13103583 49 11815353563426901022
14251757 5 18262801899139084155
14420673 8 9654207443980995216
15163728 17 17901945236819875885
15342168 16 16225767402140885711
15475509 35 12387799036794980597
15475509 8 18060419106520371789
16752209 62 18339060619842552267
19862831 5 18114179726853273040
20645477 70 16630515272046086018
20693207 138 17989199378095019376
20871999 31 18413390942563416075
21713013 43 18130517430397218558
21864079 5 16732983077091453836
22393880 68 18412552015972209862
22849339 104 18339640144123047375
23402655 69 18113624465302755060
235170 7 18201165450649494940
23557571 272 18129645491759052000
23559900 14 18130779071220419744
312425 83 18262249824242602518
3737641 26 12822200546190719804
469060 322 14418998325933958723
474 4 16660361476437708456
4921388 177 18272378576364421521
574716 61 17748824141804494662
57724786 102 15068625959718000236
633830 44 17022625239147575290
9709674 26 18059280050220911818

> <PUBCHEM_SHAPE_MULTIPOLES>
391.08
10.22
2.5
1.85
4.18
0.85
-0.15
0.18
6.43
-3.14
0.21
1.83
-0.12
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.82

> <PUBCHEM_SHAPE_VOLUME>
220.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$