146152956
  -OEChem-06142410163D

 54 57  0     1  0  0  0  0  0999 V2000
   -0.8081    1.1263    1.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -0.4616   -1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -1.6221    0.5772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360    1.8366    0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871   -2.0303   -1.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -1.2435   -2.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -1.6823    0.3799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1600   -2.4372    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633   -3.2572    2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -2.3520    1.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -0.3330    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -0.7216   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.0736   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.6200   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.2645   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849   -0.0609   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    0.8531    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376    1.3073   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693    0.2521    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3712   -0.8497   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    1.9285   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201    1.6130   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    3.2325    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750   -0.2419   -1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    1.1260   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    1.0458    2.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    2.5719    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    3.3583    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -2.2778   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -3.0636    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -1.7519    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -3.5398    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -4.1741    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -1.6207    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -2.9236    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    0.4359   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -1.0893   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -2.3361   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -0.8262    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186   -0.1413    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208    0.3733    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -1.9174   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    2.0182   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048    1.4986   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    2.9921   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    3.4540    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    3.8509   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    3.4263    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623   -0.8454   -2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5663    1.5771   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    1.2354    3.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669    1.8075    3.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    0.0529    3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7549    4.0556    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  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
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 27  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  3  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152956

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 0.3
11 -0.18
12 0.23
13 0.57
14 0.09
15 0.06
17 -0.09
18 -0.15
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 0.2
23 0.26
24 -0.15
25 -0.15
26 0.28
27 -0.2
28 -0.18
3 -0.66
4 0.05
42 0.15
45 0.15
49 0.15
5 -0.21
50 0.15
54 0.18
6 -0.21
7 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 4 cation
5 3 7 8 9 10 rings
5 4 11 16 17 18 rings
6 16 18 20 21 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B61DFC00000003

> <PUBCHEM_MMFF94_ENERGY>
58.5741

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18336840787619053754
10692045 39 13407344123657664624
10928967 22 10447654552546397980
11089746 13 18337111164515763846
11961588 58 18335690659410569835
12293681 160 18337667517277852457
131258 43 15696574771423689161
13583140 156 18270418139307599182
13673619 4 15267044957774698919
13726171 33 18130225957348903945
13782708 43 15625638567402772943
13911987 19 17417534717229475420
14040221 97 17976835499207564472
14739800 52 18335687361355787064
15064986 96 13623813774211615856
16994733 274 17168699714580622253
1813 80 11959720577729736698
21033648 144 18340499919297306876
21033648 29 17894919520336390196
22950370 63 11455880382165264750
23352939 185 16343699950037158171
23419403 2 17985557890648463499
23559900 14 18260844691675239166
2838139 119 18262797354688606173
329604 57 17132111312580008260
3380486 145 17983030134569672403
34797466 226 17988926664883325950
3737641 26 9799693680000682308
376196 1 18335985251175730678
4015057 19 18201726145766204224
508706 21 18335711537584680180
513202 73 10951783974753806909
53917941 68 18113611309591535503
6371380 46 18187367580987005434
7970288 3 12750943404342370069
9981440 41 18261675964745669386

> <PUBCHEM_SHAPE_MULTIPOLES>
544.56
14.43
3.58
2.15
16.73
0.51
0.76
10.38
-7.57
1.64
2.02
-0.69
-0.46
2.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1158.197

> <PUBCHEM_SHAPE_VOLUME>
306.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
