9550413
  -OEChem-04252416433D

 64 67  0     0  0  0  0  0  0999 V2000
    1.4843   -0.0507   -2.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    3.7054    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916    2.0978    1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6059   -2.9841    0.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -0.1294   -0.7857 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    1.8312   -1.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027    0.9938   -0.2436 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    0.5130    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -1.5027   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    1.8247    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    0.5085   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    2.5152   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    2.5465   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -2.5097   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    2.2946   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766   -0.1350    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.4763    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -3.8782   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -2.0591    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    0.5120    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.8176    2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.2102   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    3.1740   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -4.7962    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    1.8844   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -4.3844   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755    1.0050   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    2.9688    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.9770    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -4.3454    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    1.6710    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491    0.7261    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8653   -0.6053    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488   -1.7905    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2089   -4.1284    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -1.6649   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.6433   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    2.1754   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    3.5906   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -1.1601    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    3.4974    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638   -1.0132    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -0.0092    2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    2.3216    3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    0.5168   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    4.0288    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -5.8658    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    0.1317   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    3.6690    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -4.0243   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -4.0649   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634   -5.4791   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -2.6270    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -5.0600    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0723    1.5388    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3956    0.7339   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8981   -0.7483    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498   -0.5919    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    0.7131   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006   -1.6947   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0759   -1.8409   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557   -5.0130    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502   -4.0631   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8213   -4.2322   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3 31  2  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 59  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 24  2  0  0  0  0
 18 26  1  0  0  0  0
 19 29  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  1  0  0  0  0
 22 45  1  0  0  0  0
 23 28  2  0  0  0  0
 23 46  1  0  0  0  0
 24 30  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 31  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 34  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 60  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
9550413

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.57
10 0.09
11 0.69
12 0.44
13 0.54
14 -0.14
15 -0.14
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.09
26 0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.54
32 0.3
34 0.28
35 0.28
4 -0.56
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.48
53 0.15
54 0.15
59 0.37
6 -0.42
7 -0.73
8 0.12
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
6 14 18 19 24 29 30 rings
6 15 22 23 25 27 28 rings
6 5 6 8 10 11 13 rings
6 8 10 16 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0091BA4D00000001

> <PUBCHEM_MMFF94_ENERGY>
97.6647

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 17400920198707065815
10864689 126 17973161734685269431
10928967 22 17683537134460095779
11443803 9 17750535021633624132
11963148 33 18188204304318135058
13692114 37 18194125350848868012
14950920 106 17843688764146519793
15347590 135 18130506461156428913
17809404 112 17315896794149565461
1979834 28 18335704935707925041
20028762 73 18337389452030518283
20775530 9 17682974188442672761
21197605 99 18337390572922290531
3737641 26 18051410665745639316
3886686 26 17765440846788381521
4408954 87 17914043459180475894
5104073 3 17917439657931809409
57816373 69 17984142548706116519
58260988 521 18264193744137469178
86090 222 18187932724723943842

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
15.23
6.66
1.88
30.13
7.97
-0.05
5.44
7.25
-1.64
0.16
-2.08
-0.59
2.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1470.315

> <PUBCHEM_SHAPE_VOLUME>
372.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$