150855
  -OEChem-06042102393D

 39 40  0     1  0  0  0  0  0999 V2000
   -3.0290    0.8689    0.8439 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7500   -1.5058   -0.7357 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    1.6824    0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    4.1536   -0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.6073    0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -0.2162    0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -0.4145   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013    1.8414   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    0.5378    2.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224   -2.2806    0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -2.5837   -1.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924   -0.9355   -1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -0.1632    0.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -2.2247    0.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -4.2792    0.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    3.0629   -0.9792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4239    2.6433    0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1160    1.8368   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    1.2679    0.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8796    1.9706   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -0.8969    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -0.8403    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -2.2283    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -2.9040    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    3.3795   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    3.4774    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    1.1371   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    2.0476   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    1.6972    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    1.0873   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    2.6768   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    4.3526   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -0.3755    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -2.8088    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    2.6382    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -4.8343    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -4.7821    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312   -2.9480    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -3.3172   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  2  0  0  0  0
  8 35  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  2  0  0  0  0
 15 24  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
150855

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.51
10 -0.77
11 -0.77
12 -0.7
13 -0.47
14 -0.66
15 -0.85
16 0.28
17 0.28
19 0.58
2 1.51
20 0.28
21 -0.04
22 0.84
23 -0.14
24 0.49
3 -0.56
32 0.4
33 0.15
34 0.15
35 0.5
36 0.4
37 0.4
38 0.5
39 0.5
4 -0.68
5 -0.55
6 -0.57
7 -0.54
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 14 donor
1 15 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
1 8 acceptor
1 9 acceptor
4 2 10 11 12 anion
5 3 16 17 18 19 rings
6 13 14 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00024D4700000001

> <PUBCHEM_MMFF94_ENERGY>
5.7118

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.144

> <PUBCHEM_SHAPE_FINGERPRINT>
11069576 57 18199449121356720423
12553582 1 18336554811019984378
12596599 1 17988094291599790383
12633257 1 17700414680748385179
13004483 165 17902789656974621936
138480 1 18409448085429484740
14251757 17 17898819441299306031
14251757 5 17404883457263104046
14790565 3 18264497355080971196
15537594 2 18267324065577181194
20291156 8 18339644429924674331
20645477 70 18115302418588681785
21634736 98 18340207491679205174
23559900 14 18338222860680609913
238 59 18117564147933758225
46194498 28 17749662000109491677
463206 1 18335707091723231979
59682541 52 18194093375291824335
7097593 13 18341619187468539675

> <PUBCHEM_SHAPE_MULTIPOLES>
427.97
8.52
4.87
1.19
6.32
0.38
0.04
4.86
-0.46
-3.26
-0.79
1.34
-0.17
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.612

> <PUBCHEM_SHAPE_VOLUME>
253.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
