54586129
  -OEChem-05032422423D

 47 51  0     0  0  0  0  0  0999 V2000
   -6.2244    2.0109    0.8820 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -2.6710   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    1.2106   -1.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995   -1.9706    0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010   -1.1553    0.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    1.6094    0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154   -0.0448    1.2562 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -0.3804    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    1.0196    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -0.5460    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    0.8166    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -0.1760    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.9571    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497    1.7912    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.2040    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531   -0.5356    1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -1.4426    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    1.5216   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -0.8035    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0616   -0.2918    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369   -1.3415    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    2.4697    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5554    0.9889    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115   -1.3489   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -2.5875    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3951    2.7602   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -3.3614   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803    1.9686   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3991    1.2126   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2553   -1.1253   -1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7492    0.1554   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -2.0412    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    2.8747    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    1.8590    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404   -0.0253    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032   -1.6037    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    0.8854    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288   -0.5015    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    2.9003    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0332   -2.3516   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569   -2.8868    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704    3.4585    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930   -4.3704   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601    1.8340   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7833    2.2099   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275   -1.9483   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4060    0.3296   -2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 39  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  1  0  0  0  0
 29 45  1  0  0  0  0
 30 31  2  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54586129

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 0.36
11 0.36
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 0.44
17 0.09
18 0.09
19 0.54
2 -0.28
20 -0.14
21 -0.15
22 -0.15
23 0.19
24 -0.15
25 -0.15
26 -0.15
27 -0.01
28 -0.01
29 -0.15
3 -0.28
30 -0.15
31 -0.15
32 0.15
33 0.15
34 0.15
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.62
6 -0.62
7 -0.73
8 0.31
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 2 17 21 25 27 rings
5 3 18 22 26 28 rings
6 20 23 24 29 30 31 rings
6 5 6 8 9 10 11 rings
6 8 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
0340EB1100000001

> <PUBCHEM_MMFF94_ENERGY>
72.0559

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.875

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18342728633667297542
10411042 1 18122066395971328338
10554248 39 18407477760444609766
10835480 77 18334013933958243433
11408170 132 18334295331673334500
11475781 23 16950562194469068521
12082328 90 18410572899764526111
12236239 1 18202565081759741323
12539765 74 16660650713264406768
12838862 33 18340480188555756688
13008946 170 18059848498666551728
13383665 225 17676502622680784860
13533116 47 18341897381364562650
14856354 85 13984668070942315387
15064981 113 17632006435371881693
15064986 266 18411139144216345595
15082195 135 18113628901809540724
15119646 104 18343017787786986230
15183329 4 17846781819378116981
15276724 80 18410291393869022061
1577012 14 18059863857142320545
19958102 18 18187645769827827543
20028762 73 18130225952236662038
21150785 3 17632297921326417453
21279426 13 18187088343139325027
21344244 78 18130779016102887016
21792934 111 18410002213873670848
23081809 10 18060425698835761547
23522609 53 17915488092958226201
23559900 14 18340763853886323201
24771750 20 17392495680559468237
249057 25 17917155996130371666
255183 451 18127984006021926934
2747138 104 13038904469534756255
3004659 81 18260549996272044594
3633792 109 18408885109616426761
4073 2 18041566952289405906
4169191 19 18262245524764820645
44880568 143 17530682113629006349
4516262 110 18340767156879911684
45377200 153 15984258677147536967
504579 68 18201725071866157350
6328613 192 18408323302641393985
6698420 124 18041570131725403873
9831232 110 17986681372077632254
9962374 69 18340759369951417774

> <PUBCHEM_SHAPE_MULTIPOLES>
598.14
23.88
3.02
1.15
27.28
0.77
-0.25
-1.51
-7.61
-6.94
-0.29
1.79
-0.08
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1351.944

> <PUBCHEM_SHAPE_VOLUME>
315

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$