46266406
  -OEChem-05042415153D

 61 64  0     0  0  0  0  0  0999 V2000
    0.9741    1.4966    1.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.1439   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642   -0.5840    0.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5416   -0.3625    1.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -0.3146    0.5323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -0.7743   -1.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -0.5513    0.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    0.0443    0.9663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -1.4466   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    0.2691   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    1.2014   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    0.5523    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405   -1.6552   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.0805    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    0.7748    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096    2.5297   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870   -2.3623   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737    3.4313   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -2.7719   -1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747    1.6765    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100    0.4529    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    3.0047   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -3.4702   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -3.6763   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    4.8515   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720   -1.1379    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258    0.3333    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931   -2.6132    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1651   -0.1627    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1508    1.1126   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -3.2940    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4293    0.1205    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4151    1.3958   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5545    0.8996   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8023   -0.0335    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -0.9976    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    0.6805    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    2.8640   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -2.2545    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -2.9398   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    1.4308    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    3.6984   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -4.1722   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731   -4.5373   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -1.1658    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    4.9629   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    5.1840   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    5.5197   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -0.5261    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3574   -3.1114    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822   -2.7000    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0755   -0.7711    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    1.5312   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462   -2.8263    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250   -4.3512    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8223   -3.2312    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5128    2.0026   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5047    1.1579   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9847    1.0464    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9032   -0.4542   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5756   -0.4989    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 21  2  0  0  0  0
  3 26  2  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 45  1  0  0  0  0
  8 21  1  0  0  0  0
  8 27  1  0  0  0  0
  8 49  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 23  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 32  1  0  0  0  0
 29 52  1  0  0  0  0
 30 33  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46266406

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.57
10 0.36
11 0.09
12 0.63
13 0.18
14 0.36
15 0.12
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 0.57
22 -0.15
23 -0.15
24 -0.15
25 0.14
26 0.57
27 0.12
28 0.06
29 -0.15
3 -0.57
30 -0.15
32 0.08
33 -0.15
34 -0.15
35 0.28
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.37
49 0.37
5 -0.48
52 0.15
53 0.15
57 0.15
58 0.15
6 -0.63
7 -0.55
8 -0.55
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 31 hydrophobe
1 4 acceptor
1 6 acceptor
1 7 donor
1 8 donor
6 11 15 16 18 20 22 rings
6 27 29 30 32 33 34 rings
6 5 6 9 10 12 13 rings
6 9 13 17 19 23 24 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>
16

> <PUBCHEM_CONFORMER_ID>
02C1F82600000001

> <PUBCHEM_MMFF94_ENERGY>
121.6705

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.927

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18117556233527479984
11135926 11 17988636364666856055
11719270 70 18202282481169737791
11991303 11 18270119149095650535
12107183 9 18411694375406979106
12128747 34 17096360640373515378
13383668 362 18268133431359261410
13540713 5 18197769115293060870
13583140 156 18115038514633954544
13911987 19 18129678516047589441
14117953 113 18272375252787722188
15131766 46 17680718317575667164
16728300 4 17899962851820229034
19301679 30 17973996251537878450
19302320 297 18411421721886568517
19319366 153 17989204820304387295
20157964 124 18410296921275224920
20511986 3 18200024200883249904
20771845 140 17203608159777243486
21781055 127 17274279270364520474
21792938 169 18271516521338247999
22149856 69 17346056480490128875
23569917 315 18060144214769191014
249057 3 18412828010655124540
2838139 119 18334287687153487941
3044373 193 18261116283135486264
3178227 256 18411981338708153467
4625314 4 18260546741361807321
6058803 2 18052523663797805990
6371009 1 18201719526720863496

> <PUBCHEM_SHAPE_MULTIPOLES>
676.88
22.84
4.44
1.48
40.78
0.7
0.22
3.65
-8.36
-9.79
2.27
-0.1
-1.01
-2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1468.563

> <PUBCHEM_SHAPE_VOLUME>
366.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$