131751085
  -OEChem-09042103133D

 40 42  0     1  0  0  0  0  0999 V2000
    0.3102    1.1765   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -1.3215    0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262   -3.2889    1.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531   -1.0518   -1.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372    0.9166   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -1.4492   -1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -0.0911   -0.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4681   -1.0888    0.7945 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4566    0.1751   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -2.4528    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -0.1621    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    1.0501    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -0.5675   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    1.1636    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -0.2317    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094    2.2050   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    0.9204    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927    2.1385    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -0.3214   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    1.4095    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    0.6670   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2457    0.8530    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849    0.0978   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376   -0.7463   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -0.4411   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -0.6921    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -2.3860    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -2.9264   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489   -1.3367   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    1.7462    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -1.1843    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    3.1559   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    3.0450    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    2.1803    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -4.1526    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6656    1.4948    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -1.6876   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935    1.6320    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1545    0.0993    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635   -0.6913   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751085

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
36
68
62
44
56
49
37
16
47
23
73
15
35
20
45
71
59
3
72
50
60
34
8
11
40
24
27
67
51
21
48
58
22
18
31
43
69
53
25
4
61
55
29
46
9
54
2
12
30
7
32
66
52
39
5
13
70
38
33
26
64
19
41
57
6
65
28
42
10
17
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.36
10 0.28
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.03
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.08
22 -0.18
23 -0.14
24 0.5
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.15
37 0.45
38 0.45
39 0.15
4 -0.53
40 0.06
5 -0.53
6 -0.57
7 0.42
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
6 1 2 7 8 11 12 rings
6 11 12 15 16 17 18 rings
6 9 13 14 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
07DA5CAD00000001

> <PUBCHEM_MMFF94_ENERGY>
77.4431

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.798

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18040998436411224635
10366900 7 18333453127478495833
10595046 47 17846500335226188233
10670039 82 17895767184088686092
11488393 25 17629783191815117823
11578080 2 17170107028795926485
12236239 1 14836135346626276256
12616971 3 13110954331940513801
13140716 1 18117571832137042873
13533116 47 18187357689175760786
13540713 5 18119801414258589481
13590594 115 11240004468661193611
13668630 136 16486984977270360820
14251764 18 18335136484776779080
14528608 73 18411135831556766281
14767858 380 18335416902796091055
14787075 74 18343017830673596121
15131766 46 15359689932227802822
15142383 8 13254805607588102859
15537594 2 18412546492871250099
15880784 105 17775569749692388281
17349148 13 17967533458889577449
1813 80 12031789162720746658
18681886 176 17632004347611079977
200 152 16988565680101658432
20645477 70 17489035851563376550
21054139 6 18337383933324785487
21267235 1 18341336678211780211
21521239 73 18272930526838591391
22122407 14 14779562170252036612
221357 26 18130792226657910888
22393880 68 18266741277201435957
22956985 138 17098324308381200842
23402539 116 18410292544603050781
23536379 177 17131838642207249905
23559900 14 18339363071128800368
23569914 152 17117181907907336749
25147074 1 18191866717604532161
4325135 7 17988641917532113789
474229 33 18261115183581439881
53794403 172 18191028013413680540
59755656 215 18335987493164249598
59755656 520 18333726944444368062
6913067 236 17967801752527319373
7495541 125 15913322520218271811
8863177 126 13757489215762067533
9996256 80 18202282489564123372

> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
14.67
2.25
1.2
2.02
0.99
-0.24
-1.04
-5.45
0.24
0.74
0.17
0.75
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
999.353

> <PUBCHEM_SHAPE_VOLUME>
248.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$