146152890
  -OEChem-06142410163D

 56 58  0     0  0  0  0  0  0999 V2000
    4.1539    0.6558    2.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.1697    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468    3.9298   -1.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -0.7470    0.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -3.3958   -0.6566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796   -0.0936    2.2076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085    1.0254    1.6927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.7660   -0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -0.0774    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560   -0.2163    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -0.5778   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -1.6810    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -1.0338   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116   -3.1327    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352   -2.5045   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850    0.8817    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073   -2.0955   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    0.3686    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940   -4.7957   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    0.7415    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    1.2953    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    1.9775   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.0968    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    2.3746   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    3.0569   -0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5145   -2.5690   -1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    3.2554   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0101   -2.9600   -2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    3.6245   -2.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -0.1822    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -1.2004    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774   -0.2906   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846   -0.0940   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -1.4886    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -1.4874    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075   -0.7855   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -0.4024   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -3.7847    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -3.3462    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -2.6979   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -2.6886   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    1.8659    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.8666   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5432   -2.3855    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445   -2.5975   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -5.4589   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -5.0655   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -5.0018   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    2.4495   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    0.2408    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    2.5384   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609    4.0945   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4498   -3.3065   -3.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    4.3878   -3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    3.6420   -3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    2.6471   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  2  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 26  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  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
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  3  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152890

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.09
11 0.09
12 0.3
13 0.3
14 0.27
15 0.27
16 0.06
17 0.2
18 0.54
19 0.27
2 -0.57
20 0.57
21 0.09
22 0.12
23 -0.15
24 -0.15
25 0.08
26 -0.2
27 -0.15
28 -0.18
29 0.28
3 -0.36
4 -0.66
49 0.37
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.18
6 -0.21
7 -0.21
8 -0.55
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 5 cation
1 8 donor
6 21 22 23 24 25 27 rings
6 4 5 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
08B61DBA00000001

> <PUBCHEM_MMFF94_ENERGY>
77.0662

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18187366580116824317
10571361 74 18059565962564588815
10622 236 18201152248289675311
11070050 100 12319744669365571149
11331351 85 18409448047313596277
12107183 9 18197513830974349401
12403259 327 16917063374096131016
12422481 6 18130508526935016045
12623949 98 18272938176897707118
1361 2 18410578404947755330
13911852 28 18337394816376099202
14211702 104 18272090547917249667
15250474 111 18199750426445414183
15324884 4 17979326713868209000
15420108 30 17832701654115606464
15467298 65 18199470046833778511
1813 80 18187938248099683560
18365409 1 17550108503948425804
20775438 99 18262799691515383898
21307412 95 17832706773030210700
2303208 19 16805896186113446129
24771293 8 18409444825871489848
3504750 166 18058732395447917393
4015057 19 18188492510003977393
5326457 24 18200310043572759607
9555976 147 17346047680033411851
9980921 52 18057863819585293631

> <PUBCHEM_SHAPE_MULTIPOLES>
554.29
17.28
5.56
2.11
28.8
2.11
-0.59
19.6
0.22
-6.55
-4.44
2.17
-0.45
-2.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1145.088

> <PUBCHEM_SHAPE_VOLUME>
316.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
