119033
  -OEChem-09042106313D

 38 39  0     1  0  0  0  0  0999 V2000
    1.6433   -1.0526    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -0.5146    1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    2.7104    0.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    0.9934   -0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    2.2338    0.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -2.9397   -1.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -3.0857    1.7770 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.7046    0.1772 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4382    0.5607   -0.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1969    1.2217    0.9118 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7366   -0.6580   -0.6441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6343   -0.0494    0.2755 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6792   -1.8517   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -1.2044    0.3297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4218   -0.2096   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -2.2546    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -0.4376   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    0.9107    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    0.4805   -1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    1.8287    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    1.6135   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733    2.1773   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090    0.3000    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    1.0510    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -0.4331   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    0.1922   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551   -2.1636    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -1.6331   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    2.9872    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646    1.2210   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704    3.0414    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -1.7083   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057   -3.1213   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -1.3173   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    1.0895    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397    0.3127   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    2.7085    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    2.3277   -1.5269 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 33  1  0  0  0  0
  7 16  3  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 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119033

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
61
48
55
9
38
23
54
52
36
62
65
21
50
37
19
35
39
41
64
28
60
22
45
15
43
51
20
16
4
25
27
46
34
1
33
18
47
58
49
40
59
42
10
7
13
53
29
63
14
8
12
56
6
5
26
57
24
44
30
31
17
32
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.62
15 -0.14
16 0.36
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 -0.15
29 0.4
3 -0.68
30 0.4
31 0.4
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.68
5 -0.68
6 -0.68
7 -0.56
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <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 acceptor
6 1 8 9 10 11 12 rings
6 15 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001D0F900000002

> <PUBCHEM_MMFF94_ENERGY>
54.744

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.036

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17678752137318094991
10498660 4 17677034773196573901
10764073 3 17837533750058015851
116883 192 17914056391632394212
12173636 292 18187078434855104949
12553582 1 17982192040695556498
12788726 201 17764596417547146042
13464514 151 18410007715304530064
14251757 17 18408329873434851227
18186145 218 18187644652782785701
19049666 15 18410296946897232027
20645477 56 18260271875595934355
20645477 70 17846786238646341460
20671657 53 15984806135058864601
21033648 29 18041271076651530269
21069387 34 17846216601033383166
221357 26 18270670979521134677
22182313 1 18197221558212141480
22393880 68 17917426579439317036
22802520 49 18410859896940304529
22943178 12 18336833090493762042
23526113 38 18412543197660766866
23557571 272 17969226805353701559
23559900 14 18410296879058690530
238 59 18129930295076947350
25 1 18336823074993680155
2748010 2 18339365287183796874
2838139 119 16445060715189171996
392239 28 12254201651905527221
4028521 119 18335972113123811205
495365 180 18059558239922486304
5161694 15 18335985285308193671
6049 1 18264221355411719683
621550 34 17979084004263869235
633830 44 18266166254691057581
7399639 24 17906455780944561930
7615 1 15123520249532866730
81228 2 17768826264448485370
9709674 26 18411980290667437959
9981440 41 17626070377439559625

> <PUBCHEM_SHAPE_MULTIPOLES>
391.97
8.5
3.01
1.47
0.86
1.17
0.2
-1.9
3.67
0.66
-0.95
-0.92
0.5
2.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.268

> <PUBCHEM_SHAPE_VOLUME>
217.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$