131840714
  -OEChem-12262200063D

 59 59  0     1  0  0  0  0  0999 V2000
    2.9727   -0.3381   -2.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -0.1260    1.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    4.6637   -1.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683    1.6305    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    0.0957    1.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    0.7017   -0.8655 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2835   -0.2069    0.2610 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9227    0.8098   -1.8448 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1799    0.8830   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    0.1511    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189   -0.0636    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    2.0659   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -1.2488    2.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    2.5458   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    3.9133   -0.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1352   -2.3501    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    3.8715    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -2.5310    1.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    3.1796    2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -3.7893    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -3.8983   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -2.7867   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -2.9954   -2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -2.5228   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -1.7271   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -0.3705   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695    0.4430    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    0.1863   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -1.2458   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448    1.6832   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    1.9154   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400    0.3858   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    0.8245    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    0.1089    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    2.6911    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -0.2418   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -1.2045    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    1.9293   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    4.4502    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -3.1530    3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    4.8977    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    3.3838    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -1.6663    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -2.6212    2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    5.5627   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    3.2459    2.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    3.6493    2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    2.1189    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -4.7113    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -4.8973   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940   -2.7972   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -1.7901   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -3.5800   -3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729   -2.7377   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -1.5618    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -2.3106    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165   -0.5171   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    0.2204   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225    2.1614    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 36  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 45  1  0  0  0  0
  4 27  1  0  0  0  0
  4 59  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 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  2  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  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
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131840714

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
10 0.45
11 0.14
12 -0.29
13 -0.29
14 -0.29
15 0.42
16 -0.29
18 0.28
2 -0.57
20 -0.29
21 -0.29
22 0.28
23 -0.29
24 -0.29
25 0.14
26 0.06
27 0.66
3 -0.68
35 0.15
36 0.4
37 0.15
38 0.15
4 -0.65
40 0.15
45 0.4
49 0.15
5 -0.57
50 0.15
53 0.15
54 0.15
59 0.5
6 0.14
7 0.06
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 27 anion
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
07DBBACA00000001

> <PUBCHEM_MMFF94_ENERGY>
29.1095

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 17836921205748494726
12788726 201 18335698365162011276
19026451 147 17121391340566230615
19311894 1 18411419548285470359
20600515 1 18130497630334545201
20764821 26 16821098282496783601
35225 105 17557955430203282285
445580 8 18337665330849484571
57091435 65 18192714440816839655
5895379 119 18055066820700852702

> <PUBCHEM_SHAPE_MULTIPOLES>
526.3
6.84
6.05
2.56
0.83
4.52
-0.41
-0.33
1.72
3.2
-0.54
-0.71
-1.36
-2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.267

> <PUBCHEM_SHAPE_VOLUME>
312

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$