55660545
  -OEChem-05092405223D

 60 62  0     1  0  0  0  0  0999 V2000
    3.3554    1.4036   -2.5189 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    0.5883    0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    0.0052   -2.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8016   -3.6033   -0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096    0.2642    1.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851    0.7793    0.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    1.2939   -0.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    1.4810   -1.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    0.1512   -0.2985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    3.4887    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    2.0688   -0.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4144    4.2822   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    3.4889    1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    1.2749   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    0.3124   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -0.3783   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    0.9490   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036    0.2757    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -1.6817   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211   -0.1277   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075   -2.3310   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175   -0.3737    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -0.9797    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195   -1.6770    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    0.4606   -1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797   -0.5053    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859   -2.2985    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958   -1.3498    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -3.1431    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7070   -2.6687    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287   -4.2123   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    1.5952    2.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9322    1.1668    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    4.0133   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    2.1648   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267    3.8520    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    4.3043   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    5.3184   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    2.9867    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    4.5174    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    3.0041    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    1.4006    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    2.0858   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682    1.3009    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -2.1506   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1875   -2.1832    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857    0.3887   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -2.6866   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444   -1.0558    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -4.1701    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416   -3.3275    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3132   -5.2194   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158   -4.3290   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -3.6794   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1746    1.9438    3.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042    2.2753    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621    1.6264    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076    1.1222    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    0.5987    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960    2.2158    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 21  1  0  0  0  0
  4 31  1  0  0  0  0
  5 22  1  0  0  0  0
  5 32  1  0  0  0  0
  6 26  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 42  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 43  1  0  0  0  0
  9 17  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55660545

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.08
11 0.36
14 0.57
15 0.54
16 0.09
17 0.44
18 -0.15
19 -0.15
2 -0.57
20 0.17
21 0.08
22 0.08
23 0.05
24 -0.15
25 -0.11
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.28
32 0.28
33 0.28
4 -0.36
42 0.37
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
6 -0.36
7 -0.73
8 -0.49
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 10 12 13 hydrophobe
5 1 9 17 20 25 rings
6 16 18 19 21 22 24 rings
6 23 26 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0351500100000005

> <PUBCHEM_MMFF94_ENERGY>
112.587

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.823

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18114455678523419286
10670039 82 10737273654311008470
10939801 23 18341046441301566270
12107183 9 18270978907665378617
12166972 35 17894631461581224188
13533116 47 18186806889885331324
13782708 43 16587743135669623406
14347332 77 18187647976887331388
14394314 77 18412827997179496145
15064981 113 12468631682699004538
15183329 4 17821732762290619702
15320294 125 18410016499077244255
15326921 28 17983588399347101889
15728490 51 18338792421068929734
16114785 44 15553600678791505705
17780758 139 18131634500299407819
19246450 95 18270132202249972969
19377110 9 18411989044454761620
23522609 53 18046942439390324149
2748736 6 10663818555245738550
2838139 119 9295291659437497471
3383291 50 17530688705786828986
3504750 166 18265046942562335942
3886686 26 17547857352305608182
4144715 1 17840585904321873176
4169191 19 12391515282394986443
4258327 124 11455877062588321409
439807 62 18186519934382801039
4409770 3 18263643975466079477
44880568 143 14634586077499095910
5104073 3 17988365978778829705
513202 73 17822298955508644421
6328613 192 10519980478828806258
7970288 3 18409443721806392487
9555976 147 18198341746187501192
96874 4 18261384559788998762

> <PUBCHEM_SHAPE_MULTIPOLES>
638.68
22.81
4.58
1.96
12.64
0.41
0.18
16.07
-10.61
-4.56
0.07
-0.27
-0.29
-4.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1344.892

> <PUBCHEM_SHAPE_VOLUME>
362.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$