168408
  -OEChem-06042102393D

 80 83  0     1  0  0  0  0  0999 V2000
   -6.3209    2.8827   -0.0915 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    0.0375    2.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    2.5119    2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0251    3.4289   -1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958   -1.7975    0.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9139    3.8109    1.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6667    3.4900   -1.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526    2.5208    0.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -0.0376   -1.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -1.0426    1.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2967   -0.1692    0.6431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6027   -2.1329    0.3068 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4011   -1.0621    0.0167 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6181   -0.2441   -0.5796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9024   -1.7615    0.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1411    0.7985    0.4684 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2969   -2.1082   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -2.1174   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.7869    1.6895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0343   -0.2072    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    1.6468    1.0698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2426   -1.0974    1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    0.5108   -1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -3.5224    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696    1.6949   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -2.8961   -0.1883 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7517   -1.2623   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    1.3732   -2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380    2.3559   -1.4450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3224   -2.5705    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -3.2286   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -1.3792   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465   -1.1215   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1969    0.4315   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3569    1.4772    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -1.5404    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513    0.4444   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -1.6618    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -0.9754   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    0.2533    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041   -2.9653   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -1.2156   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -2.0121   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -3.1113   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    1.4385    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311    0.7069    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.0900    2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    2.2846    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -1.8329    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   -0.4918    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -0.1912   -2.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    1.1514   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -3.6252    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -4.3342    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -3.6894    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714    1.0845   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    2.4671    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -3.8018    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165   -1.8330    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548   -1.9791   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688   -0.7863   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    0.7249   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    1.9193   -3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515    2.8027   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -0.5333    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -2.4149    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -3.4541   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095   -3.8247   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -3.8419   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -2.3357   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    3.0491    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    3.8515   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -0.4598   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146   -1.5593   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120    0.4613   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4700    0.8426   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8542   -0.4203   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3927    1.8303    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029    1.0656    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6900    3.5152    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 35  1  0  0  0  0
  2 19  1  0  0  0  0
  2 65  1  0  0  0  0
  3 21  1  0  0  0  0
  3 71  1  0  0  0  0
  4 29  1  0  0  0  0
  4 72  1  0  0  0  0
  5 33  2  0  0  0  0
  6 80  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 75  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 28  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 29  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 33  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 34 35  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168408

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.38
19 0.28
2 -0.68
21 0.28
29 0.28
3 -0.68
32 0.06
33 0.57
34 0.3
35 0.11
4 -0.68
5 -0.57
6 -0.68
65 0.4
7 -0.65
71 0.4
72 0.4
75 0.37
8 -0.65
80 0.5
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 31 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
4 1 6 7 8 anion
5 10 12 15 20 22 rings
6 10 11 12 13 17 18 rings
6 11 13 14 16 19 21 rings
6 14 16 23 25 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000291D800000003

> <PUBCHEM_MMFF94_ENERGY>
110.5331

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 17845947276535230944
10556698 54 17845352424303602737
11181472 205 18260267482799685900
11475781 23 17917703608956214176
11796584 16 9871478603929998495
1200032 147 17821738247395821454
13627167 48 17988372473080598353
13782708 43 10663826260627797663
13944108 23 17983015540486305097
14211702 104 9367337150837561181
14294032 229 18114173108304187948
14347329 18 18341885269820701275
14400156 266 17914059699253844074
14664723 55 18411142399126485573
15082195 135 18272093790063248176
15183329 4 16487260988737563775
15475509 35 10159710070886690270
15510800 12 7997976769344208449
15684393 108 13110096769623379297
15721738 15 17703518700963574118
16728433 281 18342468036052561057
16992727 255 18342178847308473689
1979834 28 13984649374612286354
20058555 10 18409448060298108133
20691028 202 18409446960680647573
20715895 44 18335704979222074550
21033648 29 18189612916320801602
21223535 225 18201145637490962085
21424621 283 18259706700923858979
22122407 14 17677341639550543281
22393880 68 17273134820267826606
23559900 14 16843609520845593026
23569914 152 17271464395510671422
2748736 6 18334850611368481173
2838139 119 18271799142617220887
3918712 181 18334568054150384301
392239 28 15430318087523578631
4058900 60 18336268955615320035
44249763 50 17845360227546554983
465052 167 8790615792804018478
50009960 94 9871183865408261597
5104073 3 15069175822510490602
5718773 13 9583512115016167071
5911458 16 18040437728214974005
59682541 52 16630531742929246102

> <PUBCHEM_SHAPE_MULTIPOLES>
678.07
20.26
4.48
1.95
27.23
1.61
-0.25
21.55
5.88
4.68
0.59
-2.5
0.55
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1397.808

> <PUBCHEM_SHAPE_VOLUME>
392.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
