6438938
  -OEChem-04252423473D

 50 49  0     1  0  0  0  0  0999 V2000
   -2.9867   -2.0515    1.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583    3.3356   -1.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1235    1.3063   -2.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0251    0.9411    0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -3.3102    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -2.9988   -1.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617   -0.4765   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860    0.0487    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -0.9643    1.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0787    0.4562   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    0.1436    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559    1.0448   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    2.3766   -0.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4972    0.9098   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -0.0227   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    0.9548    2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -1.8323   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    2.3952    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -1.2425    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -2.2529    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    0.8634    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    1.5840    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    1.6744    1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -2.8828   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    0.3040   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -1.3159   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592    0.9108    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819   -0.7243    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   -1.3949    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -0.3943   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295    1.2788   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.3040    2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    1.2367   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.7140   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    2.7305    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573    0.2330    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -2.7372    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600    1.7213    2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -1.1544   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -2.7126   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -1.8922    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    3.1702    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -1.3912    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -2.9895    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    0.1186    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    0.8278   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    2.4376    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    4.1915   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0402    1.6092   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -3.7198   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 37  1  0  0  0  0
  2 13  1  0  0  0  0
  2 48  1  0  0  0  0
  3 14  1  0  0  0  0
  3 49  1  0  0  0  0
  4 14  2  0  0  0  0
  5 24  1  0  0  0  0
  5 50  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438938

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
15
201
39
182
70
193
199
54
107
58
149
166
191
206
1
102
66
178
167
89
116
121
31
209
147
42
189
134
194
79
122
117
217
103
43
33
140
181
96
214
85
163
213
190
109
145
168
151
105
84
152
98
20
87
112
32
195
114
81
92
136
90
156
57
176
188
88
231
228
132
183
62
215
162
100
146
38
93
45
30
184
128
76
198
154
175
59
25
137
3
150
141
222
80
174
44
53
108
7
223
22
143
119
36
14
161
17
202
28
65
61
211
77
196
164
91
153
138
97
110
160
34
159
172
144
12
83
186
171
63
212
187
94
135
229
133
170
37
48
221
158
129
16
60
139
67
203
230
51
130
210
124
68
192
111
123
40
148
131
21
6
197
35
179
185
204
227
177
173
41
49
127
74
104
56
126
180
82
10
24
205
226
72
115
219
71
224
64
106
5
69
101
169
113
155
207
8
50
95
216
157
220
165
86
73
118
26
46
225
52
120
2
78
218
208
125
18
75
200
55
9
99
23
4
142
11
27
29
47
13
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
10 0.06
11 -0.29
12 0.14
13 0.42
14 0.66
15 -0.29
16 -0.15
17 0.14
18 -0.29
19 -0.29
2 -0.68
20 0.06
21 -0.15
22 -0.15
23 -0.15
24 0.66
3 -0.65
32 0.15
36 0.15
37 0.4
38 0.15
4 -0.57
41 0.15
42 0.15
45 0.15
46 0.15
47 0.15
48 0.4
49 0.5
5 -0.65
50 0.5
6 -0.57
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 4 14 anion
3 5 6 24 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0062401A0000000F

> <PUBCHEM_MMFF94_ENERGY>
24.403

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.864

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 13335029240822649586
10753850 27 15195284274800062881
11069576 57 17988646229283692550
12661589 4 15193566880592061893
12838862 33 18343011221541581048
14117953 113 18411419484725494142
14931854 50 18130802182776887260
15119646 104 17988927730314815689
15183329 4 18341892978997223497
15188451 53 14333414440808821641
15322687 12 18412820300450369426
17492 54 18340498819986242978
25147074 1 17560251215246675073
27425 322 17168424994742851080
3472631 163 17241041106533906525
4098825 35 18409167732145951339
46194498 28 18335416829402014317
59682541 52 18341039745020387861

> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
15.93
3.6
1.84
22.37
1.66
0.19
-7.69
-9.36
-5.21
-0.94
1.94
-0.4
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.829

> <PUBCHEM_SHAPE_VOLUME>
275.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$