15108314
  -OEChem-09042105023D

 35 36  0     0  0  0  0  0  0999 V2000
    1.3814   -0.6578    1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    1.5512   -0.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -3.2232   -0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    3.8383   -0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    0.4854    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -0.6880    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.3898   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -1.9315    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -2.0082   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -0.8426   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    1.8032    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -1.2848    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -0.6096    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    2.8985    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -0.0168   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    2.8231   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    0.6095    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    0.0935   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   -3.2298   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360   -2.8497    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -0.8296   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    1.8929    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -2.3301    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622   -1.2848   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -0.6209    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    3.8857    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126    0.1333   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820    1.6778   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9761    0.5113    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -0.4154   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -0.3386   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    1.1468   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508   -4.2775   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -2.7780   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -2.7678    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15108314

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
4
43
34
36
49
58
72
78
69
68
29
2
35
25
41
60
81
59
28
11
79
65
80
9
70
39
38
18
37
76
73
7
63
40
64
56
53
24
16
12
8
51
47
62
5
30
45
50
3
77
15
17
61
13
33
22
21
82
31
55
32
42
46
10
6
54
44
20
23
26
27
14
74
48
75
19
66
71
57
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.15
11 -0.18
12 0.42
13 -0.29
14 -0.14
15 -0.28
16 0.71
17 0.14
18 0.14
19 0.28
2 -0.23
20 0.15
21 0.15
22 0.15
25 0.15
26 0.15
3 -0.36
4 -0.57
5 0.03
6 0.08
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 acceptor
3 15 17 18 hydrophobe
6 2 5 7 11 14 16 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00E688DA00000001

> <PUBCHEM_MMFF94_ENERGY>
67.3677

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194396929862479107
10498660 4 18411420588315979796
11640471 11 17823145540458724636
12173636 292 18266172825352768916
12553582 1 18265887137219473379
12788726 201 18333723641551272907
12841375 25 18196370540312316875
14142880 1 17967816002917558300
14508225 48 18268698592882943543
14790565 3 18124881157774121505
15842332 3 17896022274907282626
16087824 20 18410571774599074045
16945 1 18267000831039653187
17134986 127 17760367686735170270
17539 30 18341883121804231423
1813 80 18055651739206817127
192875 21 17896040013443487462
20300324 65 18409450319297684418
20871999 31 18410284843895935839
21029758 27 18265619964631310979
21426921 1 18410855469108609986
21524375 3 17828489068027303880
22182313 1 18052511534229308803
22620623 9 18202565076879387158
23227448 37 18411139125987151724
23352939 185 18055924430906316347
23402539 116 18409725201515686350
235170 7 17774455948966725958
23557571 272 18272655666701827210
23558518 356 18260551070014375394
23559900 14 18341606079619574096
23598288 3 18261956236894004258
266924 1 18041827442435755362
2748010 2 18051667113789459387
352729 6 17908132184200806459
394222 165 17610336039633605001
458136 41 17550392839141441633
474 4 17386017122367851952
68521 5 18410572928684799187
7164475 11 18409164407604328954
7364860 26 17691116463294702667
7615 1 17895459346613164434
9981440 41 18334011671238700354

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
8.41
4.05
0.99
13.78
1.94
-0.27
-1.84
-2.51
-6.8
-0.43
0.8
-0.1
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.037

> <PUBCHEM_SHAPE_VOLUME>
207.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$