5365912
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.8998    0.7139    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -0.9745   -0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    0.8769    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    1.2143   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -0.6089    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    0.6272    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974    0.1348   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -1.4699    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -1.1979    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -0.4207    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    0.0947   -1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -0.5176   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705    1.5277    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    1.2971    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    1.3906   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195    2.3051   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530    0.8836   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.6889    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -2.5199    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -1.2604    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   -1.4981   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -2.2823    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -0.3862    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    0.1506    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156   -1.4666    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    0.6008   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512   -0.9431   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229    0.5865   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    2.4795    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    1.7240   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    1.0415    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  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  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  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
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365912

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.14
11 0.14
12 0.71
13 0.28
18 0.15
2 -0.57
22 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
3 7 10 11 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>
0051E09800000086

>  <PUBCHEM_MMFF94_ENERGY>
36.678

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.461

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 14980240656076793595
11062470 55 13479141180757750679
11132069 177 18336822078070689547
11543360 7 17131826607645420517
12032990 46 18408892814856314299
124424 183 12463566258278233315
13760787 19 15841554067832043989
13760787 5 18202844344559262597
14251717 144 18412820313240403740
14325111 11 18410855425768631392
14350574 20 18341906151608880558
17834072 33 17561074835323575997
18186145 218 18335422335333478260
19026448 5 16917067758946282505
19422 9 17346597452304254349
20528008 55 18408601474176129411
20645477 70 18270109111587982311
21079973 296 17895201047079334483
22959321 4 18336264535539330730
23402539 116 18201996582249579150
23402655 69 18201717323486854453
23532345 42 17749111114196808716
23557571 272 17168433649544999487
23559900 14 17386002811152018426
25610 137 18412265025640611289
449060 50 18338237175548417440
449060 62 18342178886253147744
573450 72 14490183921515360649
6333272 397 18260831531288600440
633830 44 18341332201980236109
69090 78 18343298180294742710

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.7
1.44
0.95
0.4
0.01
0.19
0.79
0.44
-0.94
-0.08
0.8
-0.02
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
487.301

>  <PUBCHEM_SHAPE_VOLUME>
157.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
