15606
  -OEChem-09042103323D

 32 31  0     0  0  0  0  0  0999 V2000
   -4.6012    0.6626   -0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345   -1.3838    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -0.2767    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    0.5034   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    0.6218    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906   -0.3940   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -0.2102    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762    0.4316    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    0.6576    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -0.4563   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -0.1598    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8712    0.0038   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -0.9454    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933   -0.9157   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    1.1858   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    1.1283    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    1.2535    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    1.2901   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.9829   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662   -1.1035    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -0.8719    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -0.8617   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    1.0356    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172    1.1256   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    1.2827    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    1.3064   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495   -1.0532   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158   -1.1393    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173    0.1544    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9514   -0.6236   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507    0.7695   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0095   -0.5935    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15606

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
155
77
121
83
158
60
22
5
54
18
71
118
14
119
42
130
41
36
154
19
153
85
117
159
13
78
35
23
101
20
44
6
152
75
110
139
134
53
136
46
109
68
11
9
97
107
100
105
58
157
72
98
30
82
17
132
148
156
50
55
29
113
12
81
147
26
87
102
65
61
63
108
89
120
92
115
112
84
16
104
124
4
76
37
51
128
7
99
79
146
131
126
66
90
39
2
57
95
34
8
40
140
56
3
149
10
67
125
21
145
151
133
137
129
49
150
103
135
27
106
143
91
94
122
24
88
45
15
73
69
31
48
43
70
116
52
144
93
74
59
141
33
38
138
62
142
123
86
114
80
64
47
96
25
28
32
127
111

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.28
2 -0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00003CF600000001

> <PUBCHEM_MMFF94_ENERGY>
2.3294

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18334294275068641713
12091667 2 16298105385135420837
12815109 37 18410293609696943756
14123238 8 11887955449647766768
1420 363 18059860562754574646
14251764 46 18410291410673668715
15242439 84 18343299279642632353
17834072 33 18335986454140619860
17834076 25 16515404066581040888
187816 3 15936411134899385552
20279233 1 17846508040798301335
20621476 8 18339646633295852549
20645477 70 17489032539990993942
20767249 13 17561082509781209372
20767249 213 9295285045356328786
22485316 2 18410572885729708530
23035841 295 18334857208079720298
23402539 116 18410851079324856190
23521765 1 18341894086554985988
23557571 272 18337111172404338436
42788 4 18410575084963889188
57483677 66 18408601453382145258
8209 1 18409448085798561501

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
16.03
0.9
0.6
6.57
0.1
0
1.25
0.29
-0.3
-0.01
0.06
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
424.884

> <PUBCHEM_SHAPE_VOLUME>
151.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$