44630408
 OpenBabel05082101323D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.9975   -0.8899   -1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    1.9538    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    0.2767    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    1.4810    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7507    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -0.9159    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    1.0172   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -0.2617   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -1.0430    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -2.3689    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    2.9587   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    2.0403    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    1.0395    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    0.1699    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    1.7644    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    0.5222   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -0.3842    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -0.9199    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    1.4129   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.8533   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -1.8350    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -1.3454    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -2.9499   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -2.4523    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -2.8261    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -1.7492   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44630408

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
62
119
105
5
149
65
137
49
19
27
69
39
157
37
52
77
53
74
152
61
142
10
111
18
13
106
20
151
156
7
43
108
70
109
68
48
155
46
26
160
29
63
123
140
159
97
17
121
93
154
64
12
33
144
73
153
42
124
16
35
8
132
38
31
147
120
130
60
1
104
86
146
50
76
143
115
116
22
98
117
34
32
87
110
135
23
136
3
45
145
127
82
150
95
24
84
107
158
113
59
58
71
75
139
40
126
41
112
21
138
92
79
134
30
47
96
80
91
122
90
148
44
67
6
89
66
51
56
55
102
28
131
9
15
14
101
11
94
125
141
128
129
88
54
100
83
118
4
78
25
72
133
103
36
85
114
81
99
57

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
15 0.15
16 0.15
19 0.15
2 0.28
20 0.15
26 0.4
3 0.14
4 -0.29
5 -0.29
6 0.14
7 -0.29
8 -0.29
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
02A9018800000077

>  <PUBCHEM_MMFF94_ENERGY>
10.7277

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16056883545970556769
12932764 1 18270695250185963337
14128692 85 18336273331880090776
14251711 518 17697592552058958199
15757776 16 18269835487505319021
17834072 14 18193528156492973728
20201158 50 18260548956446840739
20606313 34 18194955240950066174
20645477 70 18200598128551423463
20653091 64 18201727292121889832
20724930 33 18048312241757170010
20871998 184 17617666453590981752
22802520 49 17821721720108783845
23552333 60 18129956679124252544
23552423 10 18338528550477577393
58143232 49 18339071571914750442
6338986 31 18339349760850745191

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.49
2.24
1.06
2.51
0.34
-0.18
2.72
-0.46
-1.38
0.31
0.13
0.01
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
365.562

>  <PUBCHEM_SHAPE_VOLUME>
126.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
