10857357
  -OEChem-04192405313D

 44 43  0     1  0  0  0  0  0999 V2000
    8.2749    0.6506   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651   -1.3803    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    0.4530   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -0.3744   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -0.4440   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    0.5252   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807    0.3865   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -0.2518   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549   -0.4632   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    0.5960    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738    0.3141   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -0.2336    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1431   -0.5391    0.0361 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9037    0.6404    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4194    0.2805    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870   -0.1599    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    1.1416    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    1.0650   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -1.0482   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -1.0012    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -1.1184   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -1.0705    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    1.1837    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.1747   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836    1.0358   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    1.0460    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -0.9476    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -0.8707   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596   -1.0881   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189   -1.1530    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663    1.3129   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    1.1835    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8516    0.9601    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293    0.9835   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -0.9151    0.9064 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.6475   -0.8643   -0.8508 H   1  0  0  0  0  0  0  0  0  0  0  0
   -8.1949   -1.1618   -0.8648 H   1  0  0  0  0  0  0  0  0  0  0  0
   -8.0866   -1.2223    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    1.2963   -0.8298 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.9199    1.2600    0.9517 H   1  0  0  0  0  0  0  0  0  0  0  0
   -9.5271    0.9517   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4170    0.8859    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2930   -0.3780    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1106    0.1380   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 44  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  ISO  5  35   2  36   2  37   2  39   2  40   2
M  END
> <PUBCHEM_COMPOUND_CID>
10857357

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
150
152
120
99
156
19
100
98
131
76
132
227
121
125
3
202
155
195
77
8
167
180
158
78
39
2
30
139
210
104
61
46
147
85
71
219
160
33
16
135
221
79
189
197
24
137
13
138
101
11
186
22
218
95
217
212
183
53
126
159
34
52
91
28
111
198
7
223
204
207
113
192
199
73
164
178
41
50
54
48
114
60
117
175
168
136
64
81
90
74
72
213
141
68
35
109
206
200
171
143
220
9
15
201
51
42
57
165
58
216
169
157
66
94
108
84
209
225
129
102
6
144
96
5
56
176
194
26
130
37
185
107
208
166
87
59
122
161
214
55
148
86
182
38
149
112
83
82
146
103
17
211
145
172
75
21
203
23
69
134
179
92
45
18
27
29
174
226
115
67
118
191
70
193
93
25
124
215
177
181
40
116
106
162
170
127
190
97
80
32
128
188
173
65
222
105
205
228
43
123
88
140
89
4
224
187
20
133
63
47
110
184
62
153
229
44
142
151
49
12
154
10
14
31
163
119
196

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
14 0.06
16 0.66
2 -0.57
44 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
3 1 2 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A5AB8D00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.09

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18343587357002065385
13885169 127 18408323259818379997
14123256 10 17240199932825068889
14251764 18 18060139825348341819
14251764 46 18410575088963353454
155225 1 9655283849364954018
17834076 25 18410573989446424932
18006028 8 18060700593643441361
20621476 8 18334010588785076045
21150785 3 12612752419519054765
21315763 28 18411981369089571937
22224240 67 14996001059949460833
232437 2 18407760331023362042
23521765 1 18341894095129024869
246663 6 17458346338526975433
28498 318 18411136917935624391
33532 11 18334573517063908922
33684 2 18410855460128161803
5283156 175 18412827975546241404
67123 10 18410575106137921901
8209 1 18410011039846457485

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
31.29
0.88
0.61
11.32
0.09
0
1.04
0.8
-0.65
0
0.1
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.107

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$