6277393
  -OEChem-04242401493D

 54 57  0     0  0  0  0  0  0999 V2000
    6.0957   -0.0461    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -3.6484   -1.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -0.6752    0.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -1.9511    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    0.9718   -0.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -1.2969    0.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080    2.5812   -0.3005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    0.3727    0.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -1.8527    0.7095 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -1.6372    0.7357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    0.1530   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8149   -0.6330   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3300   -1.9181    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -0.3178    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    1.5937   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126   -3.1518    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    1.2436   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376   -0.8832    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    3.2250   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -2.0402   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -2.2394   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -1.0973    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192   -2.8286   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    4.5729    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    2.5178   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025   -0.9260    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852   -2.5662   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132   -1.6723   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    5.2109    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    3.1558   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    4.5024   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408    1.2805    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8373   -0.3198   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5263    2.0381   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164    2.1397    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556    1.7759   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9664   -3.5557    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -3.9147   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1835   -2.9686    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    3.2080   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -2.7941    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104   -2.9522   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -0.9575    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968   -0.5333    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    5.1364    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    1.4818   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3039   -3.1189   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836   -1.4912   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    6.2594    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    2.6066   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    4.9994   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512    1.9541    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629    1.4427    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078    1.5487    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 32  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 40  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 41  1  0  0  0  0
 10 21  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  2  0  0  0  0
 22 44  1  0  0  0  0
 23 27  1  0  0  0  0
 24 29  1  0  0  0  0
 24 45  1  0  0  0  0
 25 30  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6277393

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.36
10 -0.5
11 -0.33
12 -0.15
13 0.11
14 0.6
15 0.18
16 0.18
17 0.72
18 0.72
19 0.1
2 -0.57
20 0.01
21 -0.05
22 -0.15
23 0.54
24 -0.15
25 -0.15
26 0.08
27 -0.14
28 -0.15
29 -0.15
3 0.59
30 -0.15
31 -0.15
32 0.28
33 0.15
4 -0.71
40 0.4
41 0.4
42 0.15
43 0.4
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
6 -0.62
7 -0.6
8 -0.62
9 -0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 2 acceptor
1 4 acceptor
1 7 donor
1 9 donor
4 3 5 6 14 cation
4 5 7 8 17 cation
4 6 8 9 18 cation
5 3 4 11 12 13 rings
6 19 24 25 29 30 31 rings
6 20 22 23 26 27 28 rings
6 5 6 8 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
27

> <PUBCHEM_CONFORMER_ID>
005FC91100000001

> <PUBCHEM_MMFF94_ENERGY>
93.2167

> <PUBCHEM_FEATURE_SELFOVERLAP>
67.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410014303784394582
10838868 158 16812092109897749163
11621639 148 18339920545905942984
11621639 179 17389646512021580805
11763715 3 18120962528085775566
12107183 9 18269004107388488561
12516196 113 18409448059580735055
12788726 201 17899418588693902083
13540713 4 17824550897246232731
1361 2 18340205288714734842
13989917 61 18339083816550273006
14068700 686 18127975213416724142
14415360 78 17683504166998826253
15419008 47 18129936781337095874
15927050 60 17834962249456889068
15961568 22 18410292502539730940
16067689 302 18118692252008818683
18681886 176 18411415116090347315
19611394 137 18115599269385185386
1979834 28 18271517698116439280
2260408 40 17487925370479161867
23559900 14 18409721873174189651
24771293 8 18342454850755351440
24771750 20 17973173012800137820
4017518 198 17834967747332513716
4144715 1 18261959643583622729
4573279 73 17838046366788879415
46194498 28 18059576816204914622
5309563 4 18410293588628484060
6004065 56 18338514239334920902
6700243 42 17627259787112373494
7399639 24 18200300015024648358

> <PUBCHEM_SHAPE_MULTIPOLES>
606.96
17.45
6.31
1
13.89
8.24
0.06
-17.09
-1.2
-4.83
1.45
-1.53
-0.45
2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1316.841

> <PUBCHEM_SHAPE_VOLUME>
326.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$