70877369
  -OEChem-04252406233D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4798    0.2889    0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    1.2028   -0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    2.0405    0.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -0.6987    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -2.6417   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.7023    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -0.4838    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -2.0680   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.8496   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.0899    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -4.1018   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    1.6563   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -0.1040    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    2.1460   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    1.9032   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029    3.3222   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -2.6887   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -2.2901   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    1.1433    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -4.2851   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -4.4989   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -4.6650   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    1.7895   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    2.2399    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    3.1908   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.5286   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448    1.3961   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551    1.9129    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    3.8348    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344    3.3268   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    3.8877   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    2.3603    0.1759 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 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70877369

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.14
12 0.28
13 0.63
14 0.28
15 0.28
17 0.15
18 0.15
19 0.15
2 -0.43
3 -0.68
32 0.4
4 -0.57
5 -0.14
6 0.09
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
043980B900000001

> <PUBCHEM_MMFF94_ENERGY>
43.7174

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18191589645069740585
11833330 49 17619338153499406106
12173636 292 18339359794068266508
13134695 92 17545033806397980839
14123255 52 18411136956843875292
14178000 22 18340760550671122744
14250199 8 17979630135679286069
14508225 48 17334486602302317846
14648413 74 18192716635650356755
15042514 8 17977389665562261178
16945 1 17981036741420905842
17134986 127 18410858720298451142
1741750 31 18340488962540491528
18186145 218 18201175294556359316
18785283 64 18191877720941667449
20645477 56 18127138695747860536
20671657 1 18123194493914301085
20671657 53 17406554702162534751
21524375 3 18334856177271569610
23402539 116 17840304759103070287
23419403 2 16041911203845519890
2748010 2 18410586075526912239
3071541 12 18196094330690860215
3091708 16 9192408140365784306
58051976 378 18340486776349202039
5939293 188 17760361094013118395
621550 34 18337411374108106395
7364860 26 18195810665301908166
81228 2 17478601768813861099
84936 182 18129373813413047072
9862522 239 18335687382371914372
9981440 41 18409722959052018161

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
6.53
4.52
0.71
0.9
1.77
-0.02
-8.6
0.06
-1.57
-1.02
0
-0.03
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.449

> <PUBCHEM_SHAPE_VOLUME>
179.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$