4276005
  -OEChem-05102418203D

 55 58  0     1  0  0  0  0  0999 V2000
   -5.2417   -0.1821    0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -1.7012   -0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715   -0.0314    0.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075   -1.9544   -1.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    2.0907    0.8982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -0.9651    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    0.9091    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -1.3752   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    0.4676    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -1.9190    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080    0.4436   -0.7228 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5676   -0.5168   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133    1.7993   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053   -1.0129    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -0.8391    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -1.1983   -1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609   -1.7550   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    2.6089   -1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -1.2295   -3.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -0.4563    1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045   -2.3096    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302   -1.0029    2.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    3.8435   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -1.9151    1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -0.1299   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    3.2990    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    4.2028    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3622    0.8291   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -1.3124    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    0.9991   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    1.9172    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   -2.1016   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -1.3733   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    0.5250    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175    1.1854    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.9027    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -2.0839    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    0.5224   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -2.5712   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    2.3180   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -1.5512   -3.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -0.2346   -3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -1.9188   -3.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    0.1975    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -3.0204   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -0.7230    3.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196   -2.3299    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    4.5243   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942    0.2164   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259   -1.1298   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    3.5306    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    5.1598    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1851    0.8939   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7607    0.5056    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9421    1.8295    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 39  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 48  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4276005

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
11 0.59
12 -0.18
13 0.17
14 0.66
16 -0.33
17 -0.15
18 -0.15
19 0.18
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.28
26 0.16
27 -0.15
3 -0.81
39 0.27
4 0.03
40 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.62
51 0.15
52 0.15
6 0.06
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
1 5 acceptor
5 4 12 15 16 17 rings
6 15 17 20 21 22 24 rings
6 3 6 7 8 9 10 rings
6 5 13 18 23 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00413F2500000001

> <PUBCHEM_MMFF94_ENERGY>
57.4877

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.764

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 11383818390234054130
10764073 3 17097751707957699872
11405975 8 18334576880497581299
11578080 2 17313651707823581388
12160290 23 17469631523626383828
12166972 35 18341611495451138417
12549972 3 17604726580654204289
12553582 1 18190765066614037842
12788726 201 17970076543643883522
13083527 12 18270388507510059111
133893 2 18190762979376119488
13782708 43 18115036303196055827
14466204 15 18190737532116493985
15163728 17 17027428111769519437
15420108 30 17912631695161696748
17349148 13 18060419123219920379
17980427 23 17987497351317321622
1813 80 18411141290513077026
18222031 100 18271814479823907630
18681886 176 17774452714519053452
20369508 70 18260834803895443843
20600515 1 18338522924207284016
20642791 13 17986960647840624169
20715895 44 18272647914654993171
21033648 29 17559941139539499307
21223535 225 18123451797665202077
21304303 172 18198065776641179304
2132832 1 18272375243955831089
221357 26 14273738426184933335
22149856 69 16844746343340189095
22393880 68 17842008963745126581
23419403 2 18196062543912624944
23559900 14 18130235933824430063
3004659 81 18272375295679339983
3380486 77 18335994068516496098
3411729 13 18337388374284273720
345986 75 17388238066720057594
3886686 26 16532545148348915386
394222 165 17982453994771035392
5104073 3 18337118968755982971
57359948 33 12535357749517891043
57527293 21 18126815336529992498
5895379 119 17916325865057447009
59755656 215 18335706103939588260
6442390 28 16900756216523839200
67856867 119 18271522125948022849
81228 2 17837225770331699004
8509985 295 18260266326403599603
9841814 1 18336557070114662530
9981440 41 17761210316363997369

> <PUBCHEM_SHAPE_MULTIPOLES>
549.55
10.92
3.91
2.11
23.84
5.51
1.02
-4.67
-2.02
-4.88
0.08
-2.2
-0.79
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1193.293

> <PUBCHEM_SHAPE_VOLUME>
300

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$