71310939
  -OEChem-05052415503D

 26 25  0     0  0  0  0  0  0999 V2000
   -3.3188    0.9863    0.5842 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -0.0871    0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -0.1577   -1.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   -0.2618   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.1190    0.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -0.4660    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -0.5169   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -1.7362    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -0.2936    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041    2.2673   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -0.0527   -0.1224 C   1  0  0  0  0  0  0  0  0  0  0  0
    4.8033    0.1994    0.1523 C   1  0  0  0  0  0  0  0  0  0  0  0
   -3.3879   -0.4973   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -1.4500   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    0.2875   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -1.8883    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766   -1.7174    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872   -2.6190    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   -0.2086    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    3.2380    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    2.2470   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    2.2252    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    0.1945    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.0958   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    1.1673    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927   -0.5988    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  ISO  2  11  13  12  13
M  END
> <PUBCHEM_COMPOUND_CID>
71310939

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.46
10 0.23
11 0.78
12 0.3
19 0.06
2 -0.09
23 0.37
3 -0.57
4 -0.51
5 -0.73
6 0.29
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
3 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
04401E5B00000001

> <PUBCHEM_MMFF94_ENERGY>
19.9946

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17989488549943319958
12932764 1 17775562048346657922
13024252 1 11818991877541848379
13296908 3 17703799102039736878
14144814 61 15936403442675878906
18186145 218 17822010917520744004
200 152 17676481796099158491
20112054 60 18409167718490812011
20279233 1 17275108318620610038
20645477 56 18341898454853464673
20645477 70 16845018888145344966
22959321 105 17131827698714813228
2306618 200 17313375721709455965
23380061 127 18334293184210330115
23402539 116 18411410739971833599
23557571 272 18202007624579218768
3248919 1 18187085052735303574
4175511 318 17847058865811268989

> <PUBCHEM_SHAPE_MULTIPOLES>
229.1
7.9
1.49
1.08
9.74
0.57
-0.36
0.67
0.68
-2.17
0.09
-0.28
-0.15
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.289

> <PUBCHEM_SHAPE_VOLUME>
148.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$