71519431
  -OEChem-06042102513D

 62 61  0     1  0  0  0  0  0999 V2000
    6.8951    0.2511   -1.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093   -0.5167   -2.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646   -2.0758   -1.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    1.2635    1.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    0.9622    2.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -0.1506   -0.4479 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2806    1.0757    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -1.1506   -1.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4878    1.9963   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -1.7588   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    2.3418   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.8520    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    1.7756    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -1.6699   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889   -1.1552   -1.0194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6290   -0.0663   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9522    0.9996   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    1.2905    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -2.2726    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -1.8737    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029    2.0955   -1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500    2.3929   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229   -2.1831    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -1.9648    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -2.6819    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -2.7751    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    3.1931    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845    0.8052    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479   -0.7029    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    0.7366    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    1.6851    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328   -1.9679   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    2.4202   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243   -2.3154    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    3.0461   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.8653    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    2.5489    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5308    0.8216   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577    1.0877   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    2.7684    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.2070   -2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -1.1185   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -0.7141   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780   -0.5168   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    0.3907    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406    0.8587   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -2.8212    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739   -2.3657    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162    2.8213   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    2.9690   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.4808   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -1.4656   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441   -1.6230   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8631   -1.5839   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -3.1640    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -3.3328    2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    3.4369    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    2.6377    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    4.1353    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.6060    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080    1.5903    3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174   -0.1116    2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 38  1  0  0  0  0
  2  8  1  0  0  0  0
  2 41  1  0  0  0  0
  3 15  1  0  0  0  0
  3 54  1  0  0  0  0
  4 18  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 14  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  2  0  0  0  0
 17 46  1  0  0  0  0
 19 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 24  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 27  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71519431

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
200
125
56
175
22
131
190
35
23
46
80
167
216
165
140
179
136
119
94
66
107
180
31
164
114
109
232
188
194
159
40
198
192
102
127
160
224
208
115
99
204
154
81
225
83
106
177
215
67
126
63
79
185
214
206
205
21
171
156
163
145
53
203
201
72
196
184
75
128
173
69
147
187
210
18
218
87
45
155
228
97
134
202
85
207
47
130
118
14
217
153
233
112
161
78
88
24
211
39
148
146
209
103
120
4
122
86
70
221
151
223
183
49
59
57
176
116
222
138
219
41
191
77
105
181
32
143
174
197
186
129
98
121
212
236
36
123
58
139
30
220
229
95
152
213
144
3
124
16
10
52
172
168
48
15
189
12
117
76
170
111
89
142
166
27
37
65
20
17
64
113
234
28
178
226
42
141
135
60
73
237
101
13
158
100
150
93
90
193
157
238
38
84
11
227
25
82
104
61
55
133
182
91
26
96
169
235
231
43
162
149
29
137
5
71
6
68
108
230
195
110
51
33
34
62
132
8
44
54
199
2
9
19
74
7
50
92

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.68
10 -0.29
11 -0.29
12 0.14
13 0.06
14 -0.15
15 0.42
16 0.14
17 -0.29
18 0.66
19 -0.15
2 -0.68
20 -0.29
21 -0.29
22 0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
28 0.28
3 -0.68
33 0.15
34 0.15
35 0.15
38 0.4
4 -0.43
41 0.4
42 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
52 0.15
53 0.15
54 0.4
55 0.15
56 0.15
6 0.28
7 0.14
8 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04434CC700000001

> <PUBCHEM_MMFF94_ENERGY>
34.5622

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18187635943011063789
13690498 29 18200584913180283759
14251740 79 18413390951770938513
144659 178 18260835937614473132
14931854 50 18340751682033317885
15183329 4 18408600357669534613
15975801 100 16878770609510629244
17909252 39 17560795537257085043
18608769 82 18260552277475088035
19958102 18 18408036329816537149
20609170 92 18267029539197808284
21279426 13 18410858771896347150
22393880 68 18412257333417292625
23536364 44 18273217508464249609
2838139 119 18334288781880096487
508706 21 18261114105417989282
5283173 99 18408886239203329290

> <PUBCHEM_SHAPE_MULTIPOLES>
546.88
15.64
3.87
1.97
2.06
0.21
-0.55
-4.25
10.9
-2.58
-0.47
-0.72
-0.28
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1056.54

> <PUBCHEM_SHAPE_VOLUME>
329.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
