49831816
  -OEChem-09042101553D

 29 29  0     0  0  0  0  0  0999 V2000
   -3.9558   -2.0728   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924   -0.5068    1.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608    0.2662    0.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    0.1733   -0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    0.0868    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995    0.3465   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    0.1870   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    0.3220   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.1494    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -0.8745   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    1.4958   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -0.8975   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    1.4729    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -0.1258    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714    0.2763    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    0.8037    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -0.9102    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    1.3187   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -0.3938   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    1.1988   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -0.4954   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.5711    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -1.1539    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724   -1.7890   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    2.4336   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130    2.3945    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -2.7767   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221   -0.5036    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097    1.1662    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  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  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49831816

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
83
29
21
80
5
74
33
12
37
35
62
69
82
77
52
39
40
14
85
66
88
48
71
91
32
2
27
75
63
15
18
89
13
79
22
11
9
81
16
42
34
73
38
3
76
6
84
68
51
45
90
8
61
46
36
25
55
17
54
31
78
65
49
43
20
30
53
41
28
10
26
56
47
87
70
4
50
24
64
44
59
67
7
58
23
86
19
57
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.66
15 0.08
2 -0.65
24 0.15
25 0.15
26 0.15
27 0.45
28 0.5
29 0.45
3 -0.53
4 -0.57
6 0.14
8 -0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
3 2 4 14 anion
4 5 6 7 9 hydrophobe
6 8 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
57

> <PUBCHEM_CONFORMER_ID>
02F85F8800000001

> <PUBCHEM_MMFF94_ENERGY>
24.3388

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 18114183038726771104
11046707 91 18260826029224302807
12236239 1 17822014207006958333
12251169 10 18412546509259841677
13167823 11 18261388928107829426
13214271 11 17846497032865725933
13288520 33 17458064863423703177
13675066 3 17489867150804504044
14123238 8 17967535666655456132
1420 363 15574716881116767840
14251718 22 11386371447886037288
17834072 33 18186523224285239828
1813 80 17168436960680071814
19050596 39 18410857684989981436
200 152 16515683342434412260
20645477 56 16773788212972428348
20645477 70 14273724119912218616
20828058 44 18412825789423666542
20871999 31 7925915868097137751
21650355 55 18341050800461249885
2297311 6 18201732738377726588
23175994 123 16702305658677580512
23402539 116 18334007302570754663
23557571 272 17987813912119854532
23559900 14 18338227292691655841
351380 3 17748825224136090818
42 15 18411135836062743164
5104073 3 18269840963594020137
542803 24 18131351916947022868
573450 72 18334289847247561960

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
12.88
1.29
0.92
15.99
0.18
0.01
1.74
-3.19
-1.93
0
0.56
-0.02
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.982

> <PUBCHEM_SHAPE_VOLUME>
165.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$