5281787
  -OEChem-06042102443D

 37 38  0     0  0  0  0  0  0999 V2000
    1.8039   -1.2836    0.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   -0.6583   -0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2031    2.0447    0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -2.8841   -0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532   -1.3410    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -0.0006    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -2.0613    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652    0.0756   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    1.1298    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -0.3461   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397    1.3141   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    2.3682    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958    2.4603   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128   -0.9029   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017    1.0106    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -1.1794   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2449   -0.1031   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -1.8226   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052    1.2536    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336    1.8104    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -0.8843    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -1.1901    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -1.9696    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -3.0348    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -2.2179   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8700   -0.8118   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    1.0698    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.3858   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    3.2608    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    3.4246   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -1.9600   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    1.4918    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -2.1140   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    2.8667    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    0.0175    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465    0.0381   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    2.9519    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 21  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281787

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
132
26
101
68
91
18
85
16
8
11
48
127
128
73
20
37
104
137
22
97
114
2
138
63
53
113
7
9
13
134
116
124
51
62
98
66
84
34
125
118
79
12
131
81
109
129
23
6
108
135
96
119
121
123
21
27
10
24
94
100
92
110
64
14
95
42
89
122
61
3
117
25
69
36
60
78
47
103
136
86
93
4
31
58
5
38
80
32
88
99
115
130
55
105
17
133
15
50
44
33
120
19
126
57
65
90
40
35
46
77
112
82
71
54
111
70
74
87
39
49
139
52
29
28
83
107
67
43
30
72
45
75
41
106
76
59
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.03
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.18
17 0.08
18 0.71
19 0.08
2 -0.53
20 -0.15
21 -0.14
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.45
4 -0.57
5 0.14
6 -0.14
7 0.28
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
005097FB00000001

> <PUBCHEM_MMFF94_ENERGY>
52.3749

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 17989495095932356894
10670039 82 17774451490490420872
12596602 18 17530682117427984363
12633257 1 15502935363318706012
13533116 47 16805876287018280290
13785724 45 17905884774229612170
13878862 14 18043787849913188036
14251732 16 18261113006608390939
14251764 75 18189342445272102964
14257110 125 18336266829489528236
14347332 77 9295287236206712563
14528608 73 18413387652681803190
1454969 45 18272083946853047087
14790565 3 18413108355459298361
14840074 17 17967818274913196684
15142526 21 17968657245788386754
15183329 4 18059862761387927512
15210252 30 18261957466104522016
15342168 16 18408884044623007278
15961568 22 18260833687109320300
1768 23 17772774709446204185
17810953 82 18409167701733247884
17844677 252 18341055099301708515
1979834 28 13190333548470334032
20567600 234 17095527326587263623
20567600 9 18339652161525326540
21641784 216 16773522075128689105
22061861 79 13470688139621517881
22224240 67 9150880669587413014
23272321 79 18409729560817567539
23559900 14 17914890946374972935
245318 6 17823715241927260436
3004659 81 18412544297905578864
3472631 163 18340210786351579862
34797466 226 18060427923412763911
474 4 18333449841849502610
5104073 3 18113054934921717675
54446538 1 18410007732732169690
8988823 20 12468639460753226806
960060 61 12391510927656519674

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
17.04
2.78
0.88
8.95
0.1
0.01
9.23
1.29
-1.84
0.09
-0.99
0.05
-1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.798

> <PUBCHEM_SHAPE_VOLUME>
226.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
