146586279
  -OEChem-04242409533D

 59 62  0     0  0  0  0  0  0999 V2000
    8.1036   -2.6148    0.6111 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    1.8427   -1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683    3.2791   -0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -2.4070   -1.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302   -2.0519   -0.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -1.3086    0.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742    1.5241    0.2834 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -0.3582   -0.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077   -0.7159   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027    0.2724   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656   -0.5668    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041    1.6239   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    1.0037    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0576   -1.1484   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    1.7851    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -0.2908    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    1.4921    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    0.9274    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    1.6434   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    3.1557    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    1.4232   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -1.4617    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -1.5394   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    2.7860   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    3.6425    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3840   -1.0282    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -1.8043   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.8205    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -2.0386   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4697   -0.9312    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646   -2.0711    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642   -2.2893   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9633    2.3508   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390   -2.3055    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633   -0.1288   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236    0.4175   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1768    0.4897    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0004   -1.0677    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259    2.0670   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    2.3133   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0625   -0.6359   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8478   -2.2045   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    0.8211    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    2.4749    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    1.3582    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    3.8403    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    0.7395   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -1.7688   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -1.2481    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -2.3086    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    4.6996    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -1.6418    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -2.0256   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4327   -0.8450    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205   -2.0808    2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -2.4692   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    2.9115   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    1.5825    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236    1.9218   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 19  2  0  0  0  0
  3 24  1  0  0  0  0
  3 33  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 26  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 20 25  2  0  0  0  0
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 21 24  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 51  1  0  0  0  0
 26 30  3  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 52  1  0  0  0  0
 29 32  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 34  2  0  0  0  0
 31 55  1  0  0  0  0
 32 34  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146586279

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
10 0.09
11 0.09
12 0.3
13 -0.18
14 0.2
16 -0.33
17 0.24
18 -0.15
19 0.57
2 -0.57
20 -0.15
21 -0.15
22 0.18
23 0.49
24 0.08
25 -0.15
26 -0.2
27 0.09
28 -0.15
29 -0.15
3 -0.36
30 -0.18
31 -0.15
32 -0.15
33 0.28
34 0.18
4 -0.57
45 0.37
46 0.15
47 0.15
5 -0.21
51 0.15
52 0.15
53 0.15
54 0.18
55 0.15
56 0.15
6 -0.21
7 -0.73
8 0.29
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 7 donor
5 8 13 15 16 18 rings
6 15 18 20 21 24 25 rings
6 27 28 29 31 32 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08BCBAA700000002

> <PUBCHEM_MMFF94_ENERGY>
81.1191

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.685

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410573964057403753
10165383 225 18266179611897709308
10190206 1 11242538744453256670
10411042 1 18339925892823520080
10838868 158 17463987013044711834
10930396 42 18117252824289991346
1100329 8 18410011006151623810
11621639 148 18342726426829243232
11963148 33 18193268822178948522
12166972 35 18041565729019733238
12522641 24 17418089958054431992
12522641 33 18262238949459735480
131258 43 17345212034543667540
13383665 225 17895489088977561301
13560911 43 18336543833463631219
13673619 4 18335139770200154117
13782708 43 18113618949894704067
140371 6 18054796083411654240
14068700 675 18412263895874055352
14955137 171 18129937884911555656
15064986 266 18334018281620570929
15082195 135 17968391150921264892
15328684 2 17274560762705567995
1577012 14 17988640861524131567
15927050 60 18053380179086840374
16067689 302 18342741810985235852
16112460 7 18342187686725663795
16991971 28 18270403789948210686
18681886 176 18341604885481067738
19315958 150 18337113484119837249
19841028 212 18409166649898972403
20028762 73 18201720626269836766
20567600 70 18410570644041720778
20721686 56 18335142033901243587
20771845 140 16702305646109040532
20771845 171 17968103066485848580
21267235 1 18410856538967040207
22149856 69 17917715678130502243
22311459 1 18266177421206035704
22393880 68 18041551443621214517
2260408 40 16916236459241372830
23559900 14 18341321202511319745
23569917 315 18196095439616583382
23576562 1 18187375276919495972
24771293 8 18129659691743722072
24771750 20 18336275647653941340
249057 3 18267018363397335941
255183 451 18271535212723787292
3004659 81 18334574625275675795
3178227 256 18342174453436091343
4073 2 18116154566075519803
4149490 64 18337675321291861067
439807 62 18335423465674943495
484989 97 18335430075487505554
54039377 194 18343019961103891111
57527295 17 17533214168068779056
9962374 69 18343294899451691543

> <PUBCHEM_SHAPE_MULTIPOLES>
664.04
24.93
4.12
1.05
53.57
2.47
0.05
-19.12
-1.58
-8
-0.08
-0.48
-0.25
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1413.83

> <PUBCHEM_SHAPE_VOLUME>
370.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
