107848
  -OEChem-06042102383D

 51 53  0     1  0  0  0  0  0999 V2000
   -0.6856    0.3780   -0.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.7147   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266   -0.6232    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    2.6192   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    1.8978   -1.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007    0.4136    1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -2.6450   -2.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -2.3441    2.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    0.4090    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    2.0163    1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -0.5722   -0.9354 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9336   -0.4860   -0.3125 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5220    0.3688   -0.2369 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0012   -1.6295    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -2.0308   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    0.6161   -0.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8787    1.3307   -1.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0025   -2.5985    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    0.8618    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884    1.4908   -0.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6146    0.1725    0.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4529   -0.4525    1.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0926   -2.7055   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    1.8343    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188   -1.8250    1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681    1.1818    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    0.6069    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -0.3329   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -0.7011   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -0.0088    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -1.3188    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035   -2.0686    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    1.2600    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    0.7921   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -3.6291    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058    2.2814    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9736   -0.5143   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    0.1853    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -2.2336   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -3.7598   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    2.8490    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -2.5278    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594   -1.7687    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    3.1157   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296    2.7218   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885    1.0130    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -3.0922   -3.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -2.3854    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4360   -0.0685   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937    0.3673    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305    1.6374    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  6 21  1  0  0  0  0
  6 46  1  0  0  0  0
  7 23  1  0  0  0  0
  7 47  1  0  0  0  0
  8 25  1  0  0  0  0
  8 48  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107848

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
146
202
175
158
86
88
124
61
167
72
215
36
161
166
173
8
56
159
184
201
193
58
62
101
165
105
145
11
207
206
143
140
183
99
142
194
89
204
67
169
139
12
172
152
100
191
185
205
153
168
64
157
133
51
6
216
198
22
122
57
174
125
78
3
182
42
84
192
47
16
163
55
10
33
87
147
203
120
18
24
189
59
38
151
92
127
116
138
108
31
14
208
13
136
75
26
188
131
69
195
123
211
114
82
156
95
178
71
111
171
199
9
46
96
141
44
117
80
74
2
126
83
149
21
121
39
68
164
134
109
112
85
197
45
54
90
35
214
102
63
91
113
129
148
137
25
132
37
48
4
119
144
29
40
20
200
110
66
27
128
187
130
41
210
196
160
135
115
30
177
212
162
94
73
213
23
76
98
5
176
50
186
179
65
209
181
217
28
60
43
81
106
32
7
118
52
77
17
53
150
34
15
70
107
103
79
49
19
93
104
154
180
155
170
190

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.56
10 -0.57
11 0.14
12 0.14
13 0.56
14 0.14
15 -0.28
16 0.56
17 0.28
18 -0.29
19 -0.12
2 -0.36
20 0.28
21 0.28
22 0.28
23 0.42
24 -0.07
25 0.28
26 0.71
27 0.28
3 -0.56
35 0.15
4 -0.68
41 0.15
44 0.4
45 0.4
46 0.4
47 0.4
48 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
5 11 12 14 15 18 rings
6 2 11 12 13 19 24 rings
6 3 16 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
0001A54800000001

> <PUBCHEM_MMFF94_ENERGY>
66.6115

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.512

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336255860560357760
10366900 7 18411692193141560617
11045977 3 18261393300157787330
11488393 25 17915193321200551886
11578080 2 16010692942260368678
12236239 1 16415760812392314612
12596602 18 16845290587871415497
12633257 1 17749113334863679889
13402501 40 18335702724047674361
13583140 156 17387383883808779532
140371 6 18334582300061442117
14341114 176 18186804651779978816
14790565 3 18119813766753759756
14955137 171 18334298704045561564
17138139 8 16698882909762374055
17913733 40 18202565081496107762
17980427 23 16660655084697212734
1813 80 14129340646192657346
20261772 1 18268712882376533970
20600515 1 17676214563334274205
20645477 70 18129093433694571333
21033648 29 18201704185514660736
21133410 32 16526168195160780370
22122407 14 17489319594046112377
22182313 1 18341060644389136238
23557571 272 18114192908086831333
23559900 14 18042415624931487959
23569943 247 16772406011304025142
469060 322 18122047965279886663
495365 180 18129082464538208737
5104073 3 18190184494947728761
5265222 85 18193567881785198532
59755656 215 18334293128608032692
59755656 520 17775002414392637758
9709674 26 18334862680189932047
9862522 239 18271238447373722358

> <PUBCHEM_SHAPE_MULTIPOLES>
496.95
12.19
2.95
1.7
3.44
1.28
0.14
-6.13
-4.7
-0.11
0.64
-1.28
1.11
2.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1046.72

> <PUBCHEM_SHAPE_VOLUME>
275.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
