59748558
  -OEChem-05092401343D

 23 22  0     1  0  0  0  0  0999 V2000
   -1.9227   -1.3584    0.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    0.4030    1.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    1.3294   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -0.4242   -0.3913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9937   -0.3680    0.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3285    0.6355    0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8574   -1.8511   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    0.9742    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    0.6597   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -0.2320   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -0.6328    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    1.6314   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -2.1303    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.9477   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189   -2.5879   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    1.7743    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    0.8984    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -0.2345   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    0.7534   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    1.5095   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -1.3619    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    1.1014    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    2.1804   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  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
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59748558

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
2 -0.68
21 0.4
22 0.4
23 0.4
3 -0.68
5 0.28
6 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
038FB0CE00000003

> <PUBCHEM_MMFF94_ENERGY>
17.209

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.528

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18340771545523572119
16714656 1 18123765402220491190
20653085 51 17971506058957195284
21040471 1 18411980221879285489
21922407 69 16950561142107194032
23235685 24 18412270501676466785
23552423 10 18334864878749158790
24536 1 18335980887345870479
5084963 1 18058180581648355486

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.18
1.59
0.99
0.17
0.63
-0.15
-1.01
0.43
-0.26
0.21
0.26
-0.23
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
305.241

> <PUBCHEM_SHAPE_VOLUME>
107.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$