70239876
  -OEChem-04232403323D

 67 71  0     1  0  0  0  0  0999 V2000
   -6.8731   -0.4575   -0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838   -1.8348    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -2.0095   -1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822   -2.4273   -0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4145   -1.7324   -2.1671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    1.0559    0.9971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    2.1334    0.4267 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    2.1895    0.7506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646   -2.2913    1.9465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4500   -3.5531    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -3.7320   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069   -2.2408    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416   -3.6562   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573   -1.4702   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0739    1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -0.0824    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0772   -0.8412   -3.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    1.0986    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    2.1862    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    3.3235    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    3.2466    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    4.4928   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    1.1710    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    4.3653   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    5.5958   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    5.5318   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    0.0712   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    1.2588    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -0.9408   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -0.8530    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    0.2468    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418   -1.4804   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713   -0.6552   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -1.9501    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -2.0219   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388   -0.2997   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7473   -1.5944    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8769   -0.7691   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -2.3253    3.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888   -4.4287    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -3.5341    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -2.9557   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -4.6968   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -3.0541    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0878   -1.3029    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -4.4984   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709   -3.7558   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0812   -2.6030   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1574   -0.9726   -2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7647   -1.0960   -4.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121    0.1952   -2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    3.0392    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790    4.5726   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    4.3408   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    6.5001   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    6.3882   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.0555   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    2.1088    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    0.3259    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -0.2897   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847   -2.5932    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -2.0603   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -1.1909   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -2.9445   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8400    0.3395   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6334   -1.9601    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.4929   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 30  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 35  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 48  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 15 16  3  0  0  0  0
 16 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 53  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  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 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 31  2  0  0  0  0
 28 58  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 33 60  1  0  0  0  0
 34 37  2  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 36 38  2  0  0  0  0
 36 65  1  0  0  0  0
 37 38  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70239876

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.57
12 0.3
13 0.3
14 0.69
15 -0.2
16 -0.07
17 0.3
18 0.69
19 0.41
2 -0.17
21 0.31
22 -0.15
23 0.1
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 0.08
31 -0.15
32 0.08
33 -0.15
34 -0.15
35 0.28
36 -0.15
37 -0.15
38 -0.15
4 -0.66
48 0.37
5 -0.73
52 0.4
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.62
60 0.15
61 0.15
65 0.15
66 0.15
67 0.15
7 -0.62
8 -0.6
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 8 donor
3 6 7 18 cation
3 6 8 19 cation
6 20 21 22 24 25 26 rings
6 23 27 28 29 30 31 rings
6 32 33 34 36 37 38 rings
6 4 9 10 11 12 13 rings
6 6 7 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
042FC68400000002

> <PUBCHEM_MMFF94_ENERGY>
123.828

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18336816508632217291
10815517 723 17703787067821631206
11062273 19 18046906266559143373
11297750 10 18413102883671776048
13690498 29 18335708225953554376
13782708 43 18131636686221659266
14117953 113 18272090513441272223
14659021 117 18337955584887054181
15324884 4 17985799637283863488
15361156 5 18187944871055292664
15392192 29 18340781394363623419
15400415 2 17615406961971930736
15876981 60 18041857129191741564
16989713 51 18413394220341141070
21133410 32 15287070469745110554
3388396 114 18337380557491514495
4280585 95 18411704305054765531
4339292 15 18343297047177880378
46939830 39 18041279984122863885
508180 173 14707213252877271046
5969126 39 18411136917993808905
613672 6 18263913505351788803
6201460 15 17054691623667527423
6700243 42 17911279111397687060

> <PUBCHEM_SHAPE_MULTIPOLES>
739.51
22.16
6.76
1.82
32.13
10.52
-0.84
-24.61
-8.75
-10.51
-0.75
-2.41
-1.08
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1607.476

> <PUBCHEM_SHAPE_VOLUME>
398.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$