5382105
  -OEChem-09042103013D

 52 55  0     1  0  0  0  0  0999 V2000
    1.1333   -1.7447    1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -1.6071   -2.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -3.1325   -2.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -2.3549    0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.7356    0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -5.3553    1.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663   -0.9000   -0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841    3.7799    0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    4.5983    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790    0.7471   -1.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1827    0.2331    0.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.6840   -1.3066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1523   -3.0529   -1.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7819   -1.4896   -0.1155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4813   -3.2785    0.1376 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5203   -3.0332    1.2682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3233   -0.0727   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -4.1337    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    1.0123    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    0.1454   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    2.3095    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    1.4449   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    2.5321    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    3.4350    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    1.7938    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    3.0846    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    1.3846    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    1.2552   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    1.1259    1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715    0.8696   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    0.7403    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    0.6120    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -0.9285   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -3.8409   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155   -2.1928   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -4.2793    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -2.9930    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -3.9049    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684   -4.2550    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -2.2982   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -4.0081   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   -2.4789   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800    1.6083   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -6.0380    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    3.8934    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -0.5576   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    3.7133    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    1.4524   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    1.2200    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988    0.5420    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.4729   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    0.0983    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 40  1  0  0  0  0
  3 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4 15  1  0  0  0  0
  4 42  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 46  1  0  0  0  0
  8 23  1  0  0  0  0
  8 47  1  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 10 51  1  0  0  0  0
 11 32  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  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 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5382105

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.53
11 -0.53
12 0.28
13 0.28
14 0.42
15 0.28
16 0.28
17 -0.14
18 0.28
19 0.08
2 -0.68
20 0.08
21 0.09
22 -0.15
23 0.08
24 0.47
25 0.05
26 -0.14
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 -0.15
32 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.15
44 0.4
45 0.15
46 0.45
47 0.45
48 0.15
49 0.15
5 -0.16
50 0.15
51 0.45
52 0.45
6 -0.68
7 -0.53
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 acceptor
6 1 12 13 14 15 16 rings
6 17 19 20 21 22 23 rings
6 27 28 29 30 31 32 rings
6 5 19 21 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
162

> <PUBCHEM_CONFORMER_ID>
00521FD900000001

> <PUBCHEM_MMFF94_ENERGY>
100.925

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.485

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 16168079665234140956
1100329 8 18410007767350403544
11578080 2 16810678807795108228
12156800 1 17481669324777208371
12422481 6 17905638801378029347
12553582 1 17043460739237741133
12741549 16 15735967209933290165
12788726 201 16972784694582711640
13140716 1 18410017662570120216
138480 1 18048313349563015163
13911987 19 18188229644577383948
15297060 5 16487256561048548231
16728300 4 17534598457987802826
17138139 8 17412434177688960365
19591789 44 18410016515956328704
20028762 73 18343582923773493502
20511986 3 17703501113505305609
21197605 99 18052832617890990547
21421861 104 17835813997174820721
22311459 1 18411141373046870704
23558518 356 17834666480750363396
238 59 18411971477900994237
25222932 49 18409448090394852359
283562 15 16900174063470982848
3178227 256 18336837419783808488
3298306 158 18334570218512805021
3882209 13 17324328863182323827
4058900 60 18335994103019107293
5171179 24 16764790058777174544
5309563 4 18339084778991881265
6287921 2 17487339240349497175
6669772 16 18410016542111286854
70251023 43 17840320925559932135
9896288 288 17547274624855678546

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
8.23
6.1
1.55
9.97
3.42
-0.55
-4.5
-0.26
-5.25
1.65
0.81
1.54
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1312.953

> <PUBCHEM_SHAPE_VOLUME>
314

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$