5463875
  -OEChem-10091916193D

 30 29  0     0  0  0  0  0  0999 V2000
   -2.8217   -0.3430   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    0.2844    0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    0.1079    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    0.1272   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -0.9549    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    1.1694   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174   -0.9606   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    1.1287    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    0.9397   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    0.9106   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.5257    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938   -1.8837   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.2783    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -0.8853    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964    1.1120   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -0.0277   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    1.0253   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    2.1655   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576   -1.9397    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -0.7916    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -1.1557   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216   -1.7408    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145    0.0008    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    1.2778    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    0.8018   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    1.7154   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    1.0540    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688   -2.6536    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740   -1.9706   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6236   -2.0209    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463875

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.42
11 0.66
12 0.06
2 -0.57
24 0.15
25 0.15
6 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
5 3 4 5 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00535F4300000001

> <PUBCHEM_MMFF94_ENERGY>
1.6951

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 14851608777969173152
117890 112 9295288339981529142
12555020 224 18335410323117709767
12596602 18 17203606012615602290
12714333 28 12468639430487514564
13288520 33 18409167692689522220
13690532 89 18334012791850214532
13740256 8 18411418431904657160
14123255 352 10447932758466920419
1420 369 18411419492861981534
14251731 8 18334290942416782261
14252887 29 17060627668323413292
14350574 20 17458350748994418144
14455015 7 18113905965505840353
14576447 43 17967810536093914978
15501527 24 17603871104947149146
15880784 105 18130506434869445691
17834072 33 18333454253108008724
17834072 8 18113610171725512317
17834076 25 9943803387650619776
20281475 54 18338236071842036285
20300324 65 11891329855328890799
20374829 77 18334290968054574083
20526848 3 9223237368319383247
20605781 2 8718826496429130950
20621476 21 16733849604239731651
20621476 51 17558539472863382479
20645477 56 8286196158605898149
20724930 31 18413669102463735920
20767249 142 18408603647994343442
20767249 213 10735871768305657009
20828058 44 18131350812749927285
20871999 31 16515677819117084381
212847 35 9007060150147266094
22485316 2 18409727387237165589
22896161 15 18410011057764804948
23402539 116 16805322146100746324
23402655 69 11963379752463540847
23590187 156 10809353255835044816
23590187 198 18412827984157275003
26918003 58 17847062172941192705
270888 7 9222693089179738807
2767999 5 10087638183013244226
2916195 48 8502363426218914558
351380 3 18407755932987445930
42 15 18202566184996779876
441001 317 8790882990797221183
49783359 22 18059851783472319031
559249 180 18412542111893877495
57483677 66 18334855000693298882

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
13.89
1.49
0.72
6.7
0.34
-0.01
8.27
-0.61
-0.77
0.12
-0.06
-0.01
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.256

> <PUBCHEM_SHAPE_VOLUME>
149.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$