3047803
  -OEChem-05032422583D

 59 63  0     1  0  0  0  0  0999 V2000
   -4.7493   -4.8557    0.4932 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    1.9290    1.3419 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    1.3478   -0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -1.6003   -1.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2518    2.3366   -1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6430    3.0540    0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -0.4009   -0.9414 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3204   -0.4945   -1.1528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4094   -1.2609    0.1916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9146   -1.9953    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    0.3873   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -1.0498    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    0.3788   -1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -2.2285    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    0.4451   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -2.4311    1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -2.9072   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874   -0.4143   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -3.3197    1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -3.7958   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    1.7829   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -4.0019    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074    0.2122   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    1.8008   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923    2.1977    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    1.5546   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -0.5773    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1344    2.2449   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    2.6428    1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577    2.6546    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637    2.1401    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039    0.0084    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0532    1.3670    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2040    2.8489   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -1.1955   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -0.5167    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -2.8221   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -2.4473    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    1.1986   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    0.8577   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -0.3000    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -1.6565    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    0.8914   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -0.2559   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.2389   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.8981   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   -1.9065    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -2.8003   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -3.4808    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930   -4.3321   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585    1.5141   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    2.1739    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.1738   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801   -1.6346    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    2.9662    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606    3.1971   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -0.5928    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5912    3.8053   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0360    2.1399   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 28  1  0  0  0  0
  5 34  1  0  0  0  0
  6 30  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
 17 48  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 51  1  0  0  0  0
 25 29  2  0  0  0  0
 25 52  1  0  0  0  0
 26 31  1  0  0  0  0
 26 53  1  0  0  0  0
 27 32  2  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3047803

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
217
9
117
195
175
85
167
131
191
193
114
224
98
161
237
24
158
90
125
165
166
239
120
59
149
121
36
49
137
240
115
214
145
182
139
77
58
104
206
135
201
38
210
56
22
23
177
106
192
189
118
50
124
234
205
231
13
203
79
142
7
188
209
110
84
138
173
43
109
18
47
76
162
127
71
199
108
32
222
143
21
75
10
92
26
148
72
87
89
80
200
228
156
207
16
44
179
202
134
66
213
160
17
190
220
111
223
235
25
130
221
35
180
183
157
102
151
96
57
168
69
226
83
48
14
8
62
101
45
172
204
219
67
29
176
91
4
225
100
53
218
164
99
112
147
229
5
197
140
82
107
86
11
81
152
238
233
93
194
212
60
105
181
6
150
95
169
65
211
208
30
39
31
52
73
230
198
37
54
97
20
27
153
187
144
163
51
68
55
3
146
129
236
171
232
141
215
74
70
155
78
63
2
178
42
40
122
132
33
133
19
136
12
154
174
216
94
227
15
116
184
113
128
34
170
28
159
103
119
126
186
88
123
185
196
41
46
61
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.19
11 0.27
12 0.27
13 0.28
14 -0.14
15 0.33
16 -0.15
17 -0.15
18 0.42
19 -0.15
2 -0.19
20 -0.15
21 0.08
22 0.19
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.36
30 0.08
31 -0.15
32 -0.15
33 0.19
34 0.56
4 -0.57
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.36
7 -0.81
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
5 5 6 28 30 34 rings
6 14 16 17 19 20 22 rings
6 21 24 25 28 29 30 rings
6 23 26 27 31 32 33 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
002E817B00000001

> <PUBCHEM_MMFF94_ENERGY>
97.3456

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.905

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603594002247665964
10554248 39 16056333726354411772
11007060 377 18339927022157592157
11135609 187 18264769845366042985
11443803 9 18260264127970824307
11578080 2 18343581824304129130
12608794 3 16660652885484130959
12925494 130 18271238426358328688
13540713 5 17823715241963761556
13560911 23 18115860971075769808
14190465 44 18409731793826502620
15183329 4 15554441864967740352
15338160 23 18410293648415050482
16114785 44 18334584555372771691
16126227 98 18412827958688437473
16994733 274 17202764774635697569
17138139 8 18198595836932209263
21236236 1 18334573585846377302
21424621 283 18128540370756488625
22224240 67 18262522481746776237
249057 25 17677617630539378166
255183 313 17967251966643002789
3504750 166 18337388344304229974
4073 2 18412826889589662654
4173938 188 18341339921250147953
4258327 124 18188224176889090884
484985 159 15936698176290856427
4938544 92 18412267259007650914
5080951 261 18114451349164717367
5104073 3 18333725832933665690
5171179 24 17842830294688926665
5969126 39 18198338653352047223
6009941 240 18411981365158406904
6698420 124 18198917911364330513

> <PUBCHEM_SHAPE_MULTIPOLES>
656.7
22.1
5.22
1.44
40.18
4.63
-0.17
-20.42
-5.47
-12.78
-1.25
-0.55
-0.1
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1441.573

> <PUBCHEM_SHAPE_VOLUME>
354.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$