10708957
  -OEChem-05032418393D

 51 50  0     1  0  0  0  0  0999 V2000
   -7.6363    0.9708   -0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315   -0.0351    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    3.5134    1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -1.3305    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -1.5853   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -0.6257   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -2.3492    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329   -0.4584    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665   -2.6474   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114    0.2154   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -3.3701    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7123    0.3498    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -2.7522    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -1.2633    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574   -0.8069   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.1104   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    0.9090   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    2.3836   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    2.7398    0.7103 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0565    3.1713   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    2.8605    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -2.2906    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -0.7301    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -0.6251   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -2.1529   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.3560   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -1.2083   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -3.2932    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -1.7647    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    0.1351    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.4404    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -1.7265   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -3.2817   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -0.3774   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    1.2171   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -4.4538    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -3.3557    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -0.7398    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579   -0.9939    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -1.2710    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    0.3025   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    0.7217   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    0.5705   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4953    1.0717   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282    2.8344   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    1.7060    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    4.2315   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    3.9028   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    2.2559   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    2.5326    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    3.1759    2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 44  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 51  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10708957

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
123
2
47
36
200
120
59
219
154
135
124
109
13
165
118
31
168
7
114
63
91
35
159
185
163
220
209
42
225
204
128
92
54
14
174
215
95
73
187
62
18
89
76
166
141
202
26
194
169
155
182
226
41
101
32
125
83
164
57
170
221
181
11
12
132
87
67
138
142
179
151
157
29
172
84
50
93
136
177
130
111
160
224
53
60
144
102
113
186
64
199
30
133
129
152
140
178
72
183
197
79
19
205
143
21
75
127
195
214
23
37
212
85
134
97
139
4
110
190
122
131
68
44
9
137
148
45
56
161
5
15
88
201
33
150
105
70
6
74
184
188
149
192
162
156
175
112
46
100
25
147
126
3
228
167
55
49
71
196
104
66
206
223
213
108
16
115
119
43
78
86
117
28
216
193
103
208
8
17
116
80
52
40
211
58
65
10
27
218
227
146
20
61
38
173
153
81
51
94
203
217
82
145
39
171
90
98
107
222
99
121
96
77
189
34
158
207
22
198
180
69
106
48
24
176
191
210

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 0.06
11 -0.29
12 0.66
13 -0.29
14 0.28
15 -0.29
16 -0.29
17 0.28
18 -0.29
19 0.42
2 -0.57
20 -0.29
3 -0.68
36 0.15
37 0.15
40 0.15
41 0.15
44 0.5
45 0.15
47 0.15
51 0.4
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
3 1 2 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A367DD00000001

> <PUBCHEM_MMFF94_ENERGY>
11.3115

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18339926029873051648
13878862 14 18189876700416469239
14251764 75 18117848921778123076
14429380 56 18334563643429623895
14464042 87 18201442432583998737
14931854 50 18267887089230953508
15183329 4 18131358522791795221
15322687 12 18410294752432551330
16120349 18 18335416843246628703
16760501 71 18408045130478969491
17810953 82 18409164450374101702
21315764 21 18265341779451836848
21344244 78 18046606942341383946
22122407 14 18341344318663370233
5312510 48 18410577305562221173
552612 73 18190754213954510811
57676310 167 17915726778157156728
58260988 647 14274282629417711970
60111433 81 17702081755256848072

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
15.91
4.6
1.2
40.29
1.68
-0.2
2.58
0.81
-7.36
-1.17
-0.69
0.57
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.12

> <PUBCHEM_SHAPE_VOLUME>
255.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$