6999977
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -0.1108    0.7205   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -0.3896    1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.5851   -0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.2495    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850    0.0726   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932    0.9715    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.1800    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -0.3433   -0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7177   -0.5076   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    0.9917   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    1.4829    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    2.1275   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    0.3333   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.1283   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    0.1643    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    1.8682    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -1.1646   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -1.0268    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -1.4941    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   -2.0146   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    1.1273   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    1.0481   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    1.8402   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    0.3790    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  6  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6999977

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
2 -0.68
24 0.4
3 -0.57
6 0.28
8 0.34
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
006ACFA90000007F

>  <PUBCHEM_MMFF94_ENERGY>
18.8869

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18341614862199160884
14325111 11 18411415133169398341
15310529 11 17967255320975556540
20201158 50 18272367542957662470
20651381 32 18411412886817028564
20715346 28 18261951946263730105
23552333 60 18272093812007316736
23552423 10 18265611181201046884
29004967 10 18114463460982878728
3248919 1 17313095388771922644
369184 2 17988923417972425981
5084963 1 18201151173982965357

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
4.75
1.41
0.9
0.01
0.11
-0.11
0.07
0.16
0.46
-0.01
-0.27
-0.07
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
348.122

>  <PUBCHEM_SHAPE_VOLUME>
118.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
