5371102
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -0.3705    0.8008    0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.2440   -0.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932   -1.2701    0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -0.2861    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    0.9743    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -0.6172   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    0.7410   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -0.1594   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    0.0837    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -0.2262    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -0.9392   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    1.4070    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9731   -0.0592    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -0.6269   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    1.7191   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    0.7023   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -1.1738    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -0.0959    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.8454    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    1.1986    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -1.2629   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167    1.4321    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510    1.3738   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -0.4606   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    2.2181    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053    0.6175    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609   -0.6882    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065   -0.7084   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -1.4088   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    2.7537   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    0.9455   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -2.8026   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5371102

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.63
11 0.08
12 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.53
21 0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.45
4 0.14
5 0.28
6 -0.29
7 0.14
8 -0.29
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 donor
1 3 acceptor
6 9 11 12 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0051F4DE0000006E

>  <PUBCHEM_MMFF94_ENERGY>
41.52

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18113338639371075841
11471102 20 18410577288545849644
12236239 1 17989491814282014841
12730499 353 18259991474229607827
12916748 109 16515684429678329613
13760787 19 18131629019536308839
14123238 8 16515401880970272877
14251717 144 18413671305665979318
15242433 33 18201999936998968999
15375358 24 18186521024686821867
16752209 62 16487256534861577167
17834072 33 18343580768036968863
17959699 21 18335136467006696149
18186145 218 18113890576796274053
18915474 69 17703785955007609638
19862831 5 18413666911698060185
200 152 18131350803959682064
20279233 1 17894355479297478994
20645477 56 17530684333757591979
20645477 70 18411983520520086214
21119208 17 18202562886619996373
221357 26 18410285896595635125
22289505 5 18335132055716522420
23402539 116 18261667164515415156
23402655 69 18413390947053711524
23557571 272 17386298682869388275
23559900 14 18341891952499838504
23598291 2 17915755171108880266
2871803 45 18411703162487664308
29717793 49 17346325881823062236
300161 21 17846773018652640393
3060560 45 18413110567784259086
3545911 37 18334579061718358165
4047638 21 18040715883360838240
4072396 5 18335126597709290402
42 15 9943811096826882701
522135 26 18413387626848702390
5281201 14 18260266309144460213
58051976 378 18202568371578264942
7164475 11 18129664067297512280
7495541 125 13840278013122292285
8272917 22 18343304721429824975

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
11.18
1.52
0.93
10.49
0.21
-0.01
-1.32
-2.6
-1.57
0.03
0.56
0.03
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
637.997

>  <PUBCHEM_SHAPE_VOLUME>
178.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
