7881
  -OEChem-10091909473D

 32 31  0     0  0  0  0  0  0999 V2000
   -0.0132   -1.9839   -0.0571 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -1.0220   -0.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.9773    0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -2.6854    1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -2.9534   -1.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401    0.6990   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    0.7291    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -0.0612    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -0.1132   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    1.7410    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    1.6754   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237    2.4681   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    2.4838    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.1786   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -0.0130   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.2970    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    0.0662    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -0.5763    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    0.6270    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -0.7177   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    0.5270   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    1.2574    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    2.4707    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    1.1028   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848    2.3596   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031    1.7688   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    2.9886   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    3.2105    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406    1.8282    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    3.0921    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491    3.1558   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -3.4509    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  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 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7881

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.51
2 -0.55
3 -0.55
32 0.5
4 -0.77
5 -0.7
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 13 hydrophobe
1 4 acceptor
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00001EC900000001

> <PUBCHEM_MMFF94_ENERGY>
-13.4554

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

> <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18335985358591623880
14123255 52 18410855464444669853
14251764 75 18342469110042324369
14252887 29 8934703479681584356
14774955 27 18336540517865241309
17134986 127 18341332188879238430
1741750 31 18412543253700959576
17834072 32 18410013281751600292
1798214 55 18410014320911964461
20605781 55 18411702092692602453
20621476 13 17902779774334774909
20621476 66 18337394937448183796
20645477 56 18056772141876644016
20671657 1 18265334993292440071
21499 59 18341045242515067253
21524375 3 18410005541935020643
23558518 356 18261677094243160686
23590187 32 18409731798047610100
43658 37 18341326721723623333
8199 26 18411418410129673001

> <PUBCHEM_SHAPE_MULTIPOLES>
247.91
8.26
3.61
0.9
0.05
1.38
0.04
-11.85
-0.07
0.02
-0.02
-0.01
0.39
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.395

> <PUBCHEM_SHAPE_VOLUME>
163

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$