6432852
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.0178   -0.7931   -0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.0905    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    0.9170   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -0.1435    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    0.9499   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.6075   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    0.7287    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -0.2190   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312    0.5285   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -0.8705    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208   -0.4001   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -1.0960    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    0.1804    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    1.9195    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465    0.6675   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -0.8455    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    0.8480    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    1.6591   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710    1.2661    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -1.3144   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    0.6280    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    1.7549   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -0.5911   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    1.2600    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    0.7350   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -1.1174    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598   -1.6312   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -0.9307   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -0.9903   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432852

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
181
13
56
176
120
37
9
171
162
57
76
119
108
109
166
7
177
122
62
91
35
174
19
53
172
173
49
124
106
160
84
163
18
112
14
169
155
170
43
99
38
73
83
59
139
147
178
40
151
110
88
44
101
185
66
11
81
184
79
42
167
33
125
4
58
34
152
3
85
107
140
116
64
68
165
60
70
129
82
123
30
127
31
10
145
54
87
89
154
71
126
21
80
131
15
111
137
113
149
47
16
27
153
118
65
128
156
150
182
41
2
168
23
86
96
146
121
12
72
141
183
179
142
97
135
100
8
102
175
36
98
157
6
133
29
78
75
159
63
39
48
114
5
161
138
94
143
117
90
28
69
55
45
132
20
50
32
134
144
17
148
52
164
115
24
22
67
93
136
77
74
130
51
26
46
61
105
92
25
103
104
180
95
158

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.45
20 0.15
23 0.15
29 0.06
4 0.14
5 0.06
6 -0.29
7 0.14
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
006228540000000D

>  <PUBCHEM_MMFF94_ENERGY>
3.7588

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 18343301482992510044
124424 183 17095248020722037392
14123238 8 18202565085643212916
14252887 29 13254805650316132028
14897335 6 16950280710897213859
17834072 33 17458634457839335110
17834072 8 16298390137103795122
17834076 25 11169911684404798276
18342897 14 11097856293722074958
200 152 18202002122641339906
20300324 65 18408323280955664813
20645477 70 18336548218941932974
20724930 31 16773795917748008047
20828058 44 11095878268003658860
20871999 31 18340756092980353589
21293036 1 17703791426816997848
22485316 2 10447927261119823436
23402539 116 18334572417277558805
23402655 69 18188484679861812917
23557571 272 18341897351131486573
265663 24 18335136484085935738
351380 180 18187081758717050588
53428517 58 18131915957479090100

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
10.6
1.01
0.87
0.36
0.07
0.12
-1.32
-1.5
-0.08
-0.04
-0.06
-0.04
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.698

>  <PUBCHEM_SHAPE_VOLUME>
140.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
