5354882
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.7798   -1.0994    0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    1.0252    0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.0987    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    0.2627    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    0.4336   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -0.6089    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -0.2399    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -0.1372   -1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    1.5148   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -1.2243   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416   -1.2700   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063    1.1674   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    0.0775    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    0.7649    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -0.9357    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    1.3161    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -0.0494    2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -1.6690    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    0.1775   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    2.3162   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191    1.1108   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    1.9983   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -1.1542   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -2.2069   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -1.0460   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -2.2831   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556   -1.2719   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    1.2365    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    1.9111    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    1.4557   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.0466    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  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
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5354882

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.42
11 0.14
12 0.14
13 0.66
18 0.15
19 0.15
2 -0.57
3 0.14
31 0.06
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
3 7 11 12 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0051B5820000005A

>  <PUBCHEM_MMFF94_ENERGY>
25.8175

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.363

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16370730330914483996
11062470 55 18411139134186189417
12932764 1 18128278716984679560
13296908 3 17560810900592408055
13549 16 14707200011461493547
15309172 13 13326856621514431085
16945 1 16153711998546769793
17834072 14 18261109685938976165
17834072 8 14490459864273559370
18186145 218 18201731608568946059
18511873 20 16008467646346773995
20201158 50 17312823779424930690
20233049 118 14779813984094708679
20528008 55 17489867120270312447
20645477 70 17346039957218009143
20653085 51 12396593943740939039
21256008 23 15410613726540589651
22169311 21 18060420175270662607
22485316 2 18342454829269802631
22959321 105 18060418023581581493
23402539 116 18113607976263903333
23557571 272 18413110545797868641
23559900 14 17702668744073021958
296302 2 18409450301574476776
42627469 27 16660366961253370249
458136 41 12319470916682127109
6430166 295 13551460471638051207
74978 22 16226625085693076281
81228 2 17751090106352127012
9882013 296 17988641925705011532

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.07
1.34
1.29
1.71
0.14
0.01
1.02
0.01
0.28
-0.3
-0.17
-0.15
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
486.427

>  <PUBCHEM_SHAPE_VOLUME>
155.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
