10447175
  -OEChem-06042102483D

 51 50  0     1  0  0  0  0  0999 V2000
    0.7830    3.0197    1.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5678   -1.7733   -0.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8305   -0.8533    1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    0.6791   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979    0.4125    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    1.1533    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -0.1347   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    1.3757   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233   -0.4018    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    1.8188    0.5500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3562   -0.9693   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    2.0045   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6396   -1.1614    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    1.3526   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694    1.5868   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    0.9375   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828   -0.1024    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505   -1.4800   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -2.4688   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1005   -2.3209   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560   -2.6746    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    1.4292   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -0.2408   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364    1.3427    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -0.3029    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.4065    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    2.0821    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044    0.5765   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -1.0671   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    2.1448   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    0.4535   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0244   -1.0933    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5594    0.5355    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    1.0513    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0489   -1.9402   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5618   -0.2884   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781    2.7572   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    3.2763    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    0.6070    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    2.3218   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4075   -1.9262   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6462    1.1572   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5175    0.0876    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228    0.0064    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158   -1.6888   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160   -3.4433   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722   -3.0077   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -1.3260   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   -3.6948    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4265   -2.6111    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8322   -1.9905    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2 13  1  0  0  0  0
  2 41  1  0  0  0  0
  3 13  2  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
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 37  1  0  0  0  0
 14 15  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 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10447175

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.42
11 0.06
12 -0.29
13 0.66
14 -0.15
15 -0.15
16 -0.29
17 0.28
18 -0.29
19 -0.29
2 -0.65
20 0.14
3 -0.57
37 0.15
38 0.4
39 0.15
40 0.15
41 0.5
42 0.15
45 0.15
46 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
3 2 3 13 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>
009F694700000001

> <PUBCHEM_MMFF94_ENERGY>
14.9236

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18334858312013169079
10753850 27 18412543189682755296
12838863 1 18115301165207727506
14026016 60 16153978038329417946
14202775 3 18189057655277270947
14216079 64 18411138043248646047
14251757 52 9583518707242548422
14428016 204 9655575223069631115
14428016 248 11674871179439969663
14617042 71 10303808800131656346
15198563 99 16805313367546537549
15690457 1 18413669110594858134
17134984 74 17822007593522337434
2026 5 18262233318320085530
20526848 3 9295278453203950180
20621476 38 18411982468416336645
20771845 140 16988846068710100390
21130991 4 18187639164348124306
21344244 181 18113901580486981306
21344244 78 15841557387884501760
21360443 89 18115863003213011962
22224240 67 11815905552745790709
2835820 83 18339362942971430094
28498 318 18408602574558364373
33532 11 18411701015193946471
406291 66 18338516336102420386
437795 160 14692565560121811719
439807 62 18408325492768740550
444735 82 10519992573066555850
5718773 13 18410011001539833582
59682541 35 12175623997449628837
59682541 52 17749117720563756188
6438161 24 18409727365899199866

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
33.33
3.03
1.02
43.28
0.33
0.17
35.73
0.61
-6.07
0.51
-0.32
0.02
-1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.616

> <PUBCHEM_SHAPE_VOLUME>
255.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
