69136523
  -OEChem-04232408413D

 38 38  0     0  0  0  0  0  0999 V2000
    1.4908   -1.1090   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.3349    0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764   -0.2394    0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685    3.0972    0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442    1.5055   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702    2.4054   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.8994    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.0982    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -1.4656   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -0.5336   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -1.7762   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -2.1976    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -0.8488   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135    3.7975   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -2.7639    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -3.1298    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    1.2436    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    2.4811    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    1.9445    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823    1.4425   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    2.4811    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    1.9635   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    0.4661   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -2.0265    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -2.6878   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -1.3454   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -0.5775   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -2.5069    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715    3.7569   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    4.2806   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023    4.4242   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -3.5273   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -4.1423    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    0.7722    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367    1.5211   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    3.1966    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    2.2141    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    3.8834    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69136523

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 0.28
12 -0.15
13 0.28
15 -0.15
16 -0.15
17 0.28
18 0.28
2 -0.56
23 0.15
28 0.15
3 -0.57
32 0.15
33 0.15
38 0.4
4 -0.68
5 0.06
7 0.09
8 0.42
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
6 7 9 10 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
041EF08B00000002

> <PUBCHEM_MMFF94_ENERGY>
43.0224

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340772641025445846
10670039 82 17976833296168767804
12107183 9 18189882146767498314
12173636 292 18408604789975843463
122479 349 18412544318916386366
12403259 415 18337966579634079935
12769317 202 18050556357526287549
13590594 115 16467283609690368115
13965767 371 17751072518513147790
14123255 52 18337108947816669199
14178342 30 18041846237212810922
14251764 38 18411412942789227804
14466204 15 17976814286300026290
14848178 96 18267862779051646393
14957384 54 18262506005814047826
15806764 133 18056791834492016382
17834072 32 18339360768947097857
20398071 114 18412257337464814480
20621476 13 18195524783836691724
20645477 56 18339372936457747410
21475661 188 18339355254256588604
22182937 141 18341056297381033616
23227448 37 18342174517917960519
23503958 25 18193294081292468726
23559900 14 18127130775696804542
27216 239 18336828713837775835
4371632 12 16770388630019514609
5104073 3 17609792898712898401
5312510 48 17979631243760398981
59124914 9 18048319942216390952
633830 44 18197491836003337935
7808743 9 18337111288842935872
84936 182 17978228258031676515

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
9.61
4.59
0.85
4.73
2.38
0.01
10.02
0.68
-1.52
0.33
0.14
0.03
2.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.578

> <PUBCHEM_SHAPE_VOLUME>
205.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$