5362798
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
    4.5149   -1.4206    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -0.3072   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -1.2674   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    0.0492   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193   -0.6659    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    0.9664   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    1.0722    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017    0.4354    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.3987   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157    0.6115    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -0.8722   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    0.5968   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -0.7977   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259   -1.5090   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -2.2099   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    0.5682    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.8702    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929   -0.4986    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -1.3983    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    1.3065   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    0.4267    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    2.0115    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.2563    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    1.1301    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    2.0696   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149    0.4665    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    0.9202    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    1.4383    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -1.5997    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -0.7304   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -0.7809   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  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 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  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 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 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
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362798

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.28
20 0.15
25 0.15
31 0.4
4 0.14
6 -0.29
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
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>
1

>  <PUBCHEM_CONFORMER_ID>
0051D46E00000035

>  <PUBCHEM_MMFF94_ENERGY>
4.8804

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 15864342537112709725
10799339 124 18343867714533060785
11543360 7 11963386345154015737
12006461 19 18335420205109100106
124424 183 17489867137692872377
13533116 47 18269552922266655235
14123255 352 11743825981117219594
14251710 61 18113338621679757082
14251732 17 17844533193482479601
14252887 29 18187920724944112032
14897335 6 11527948949971448964
15239191 94 17095239254619732115
15276787 5 18060420226694121573
15527383 91 18343582932542360488
15531645 54 18338797802277907565
17041 49 17703793642988779761
17834069 15 18131069333541754241
18342897 55 10015591605460902941
19766037 51 15864073199866740009
19782 4 13183023994878468499
20281407 28 16443337706852530409
20281475 54 18336545014199530454
20339313 130 17749674081362020852
20645477 70 17896585362056726207
20724930 31 18187080655332097794
20765181 27 13182748069078534421
20767249 442 12967131609720311140
20767249 462 11527939093364233570
20871998 22 18260259755304077380
20871999 31 16515399634164248814
21293036 1 10953458535526746461
22169311 14 18060419140083096609
23382010 3 11602542035018643828
23402539 116 11242235360594271080
23557571 272 14202771607631278084
328317 168 10879984753063348579
42 15 18343305872728609539
449060 23 18040428906167037504
528716 315 13117996708617139087
53428517 58 11386372547028406449
548570 60 11887952146681032682
59345606 45 11891338651247774697
59345606 63 18201722838298501267

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.58
1.44
1.12
0.3
0.1
0.03
3
-2.57
0.73
0.08
-0.5
-0.15
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.007

>  <PUBCHEM_SHAPE_VOLUME>
142.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
