8138
 OpenBabel05082101303D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.0192   -0.0245    1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418   -1.0737   -0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    0.9704   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    1.0768   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    1.0510   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    0.9637    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    0.9110   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    1.0328    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -0.4060   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570   -0.0643   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -0.5654   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791   -1.4281    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -2.3704   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3957   -0.0733    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    1.7686    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    0.0165    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    2.0327   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.2820   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    2.0101   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    0.2612   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.7840    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.0377    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    1.7519   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    0.9799   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332    0.9724    1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879    2.0099    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -0.5190    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392   -1.2581   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    0.0480   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    0.0501   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909   -1.6599    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -3.3404    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -2.1933   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865    0.3876    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -1.1117    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    0.4907    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8138

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
160
29
158
27
146
145
41
62
106
163
13
5
177
102
202
16
58
4
130
35
26
181
75
71
113
105
127
40
170
14
104
91
61
3
193
21
56
114
151
31
201
38
66
152
121
25
101
182
172
111
192
119
15
20
169
186
108
77
6
33
116
203
17
123
39
78
68
171
161
125
149
92
2
23
47
52
81
207
24
74
110
67
46
164
36
8
30
44
189
187
175
50
98
156
185
157
76
48
100
82
49
143
195
155
72
65
9
199
86
124
42
188
7
60
176
63
95
79
138
120
122
154
93
69
19
205
140
32
183
28
135
117
191
206
12
11
18
200
53
184
112
159
45
43
131
80
165
136
99
126
57
34
198
179
70
85
103
87
83
10
22
147
54
88
148
133
129
204
153
166
174
178
96
180
37
59
196
97
51
64
73
118
89
173
115
194
168
162
167
109
139
84
132
150
141
197
90
190
137
107
134
55
94
128
142
144

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 0.66
12 -0.29
13 -0.3
14 0.28
2 -0.57
31 0.15
32 0.15
33 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00001FCA0000001D

>  <PUBCHEM_MMFF94_ENERGY>
8.8161

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 11959723876438563053
11089746 13 10952052230353949884
11128504 68 11025796509393198945
11543360 7 11891332058320202353
12596602 18 17060335262359853522
12616999 72 18259705597686463060
12670546 177 11891334257290548177
13914758 101 18272928290273394765
14123255 352 12175612984478430290
14251718 22 15285360643364876260
14251732 14 17095821940085320862
14251757 5 13407948958295804897
14252887 29 18333725836653743184
14455015 7 18186803564926178698
14617045 38 18335993012513866030
14774955 27 9367046871183590786
17834074 16 18335133177087698966
17959699 21 8286208270213278174
1813 80 17530971275769027517
193927 3 17603591824202958597
19782 4 12967130501650585657
20432913 95 18411133649613146624
20621476 21 17895487954852512770
20645477 70 17968928824611873013
20671657 53 16153423960892063284
20767249 442 12607405485862224628
20871999 31 16371000772041174884
212847 35 11815898985761192168
212916 134 14764342717383595711
21354914 76 18341609292133045110
23016692 55 16081092593323082419
23402655 69 10881405314103045024
23557571 272 17458610191015988364
23590187 39 18186242839802915546
23590187 90 10303812060090208192
2767999 5 13542468644255664881
314173 85 17894907438720117021
42 15 18131070441543063852
5352402 22 18410577266754567070
548570 60 10303808791862948710
573450 72 17132111368572871111
59345606 37 18410567371577139590
8217 86 12469226613079645361
88748 71 18046344129018542722

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
12.8
1.72
1.25
5.37
0.8
0.13
4.89
3.88
-2.17
-0.25
1.19
-0.21
0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
507.461

>  <PUBCHEM_SHAPE_VOLUME>
174.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
