60618535
  -OEChem-05052402163D

 58 60  0     0  0  0  0  0  0999 V2000
    0.0314   -3.7337   -0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762   -2.3543   -0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    3.0282    0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    2.0676    0.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -1.9768    0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.0874   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -0.5649    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    0.6735   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    0.6748    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    0.0992   -2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    1.2713   -2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -2.5459    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.6970   -3.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   -2.8141   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    1.2830   -3.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -0.3773    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    1.7285    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -0.5450   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -1.6158    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -1.4554   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079   -1.0268   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    0.8179    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.3759    1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    1.7301    2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159    1.6990    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    1.2172    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3704   -0.1457    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    0.6779    2.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077   -3.1533    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    3.4384    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4761    1.4943    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -0.5367    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    0.0079    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -0.3464   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852    1.7333   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -2.7126    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -3.8684   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -2.5138   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    0.7074   -4.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363    1.7487   -4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -1.2041   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    2.5561    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -1.0703    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -2.0276   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    1.1427   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8468   -1.1947    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    2.5503    3.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3634   -0.5826    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625    0.6790    3.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -4.1900    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4178   -2.8269    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519   -3.1078    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    4.5234    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    3.2459   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    2.9998    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1843    2.3128    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5965    0.7958    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7349    1.0420   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 26  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 39  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 40  1  0  0  0  0
 16 23  1  0  0  0  0
 16 41  1  0  0  0  0
 17 24  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 27  2  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 28  2  0  0  0  0
 23 46  1  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60618535

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 -0.15
11 -0.15
12 0.62
13 -0.15
14 0.3
15 -0.15
16 -0.15
17 -0.15
18 0.03
19 -0.14
2 -0.36
20 -0.18
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 0.08
26 0.08
27 -0.15
28 -0.15
29 0.28
3 -0.36
30 0.28
31 0.28
34 0.15
35 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.66
6 -0.14
7 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 18 21 22 25 26 27 rings
6 6 8 10 11 13 15 rings
6 9 16 17 23 24 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CONFORMER_ID>
039CF72700000002

> <PUBCHEM_MMFF94_ENERGY>
130.5992

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18262537964813436340
11582403 64 17417795289133450574
11725454 13 17417519324536321034
12166972 35 17531803670580061676
12422481 6 17822560621731799310
12616971 3 17385445436202952957
12633257 1 16950004742026527538
12788726 201 17392214205682990498
13402501 40 18060412542961245592
13617811 41 18335423444375089917
14294032 229 18268164217432221675
14739800 52 18272080548684057211
14951699 99 18195518419555366384
1577012 14 17967536808557581516
17349148 13 17894352202437846574
17818456 19 18261391208772477582
21033648 29 18411975893280388226
21223535 225 16414100511569850064
22149856 69 18266480728355295097
22849341 161 17240196630596715732
249057 25 17822851012881748967
3459 39 18200290187637841650
34797466 226 16917071040807965325
38570 142 17024900232248831430
4093350 32 16415481523928712041
44249763 50 17632005451132838647
44280116 191 15472579689116091329
469060 322 18194142882862672539
474 4 17822587035786217095
5104073 3 17531534303094910011
513532 50 18131078082801846998
7064713 232 18334574646455016014
9849439 229 18337396036067657580
9981440 41 18335140895297567491

> <PUBCHEM_SHAPE_MULTIPOLES>
609.51
16.84
3.56
2.31
9.89
1.41
-1.4
-7.12
8.2
3.95
0.63
-5.81
-1.33
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1305.902

> <PUBCHEM_SHAPE_VOLUME>
337.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$