5368064
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.1557   -1.3037   -0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.5703   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.2663   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    1.1107   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -0.8815    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8045    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -1.8342   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    2.6931    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -2.9617    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465    1.9579    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    0.6676    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    0.0131    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809   -2.1025   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    0.9048   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -0.1468   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    0.4993   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976    1.8811   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -0.4898    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -1.4480    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.4373    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    1.0805    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -2.2629   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -1.3174   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    3.1673    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    3.5015   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -2.5687    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -3.5458    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -3.6378    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    2.5322   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    0.0658    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -3.1301   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   -1.7398   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -2.0918    0.2485 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  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5368064

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.29
11 -0.14
12 0.71
13 0.28
2 -0.57
29 0.15
30 0.15
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 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>
0051E90000000049

>  <PUBCHEM_MMFF94_ENERGY>
13.2608

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18128522774195862223
12400796 359 18197190673281404498
12553582 1 18412267198724868113
1420 336 17760090618411164986
14251705 54 18410575106138370194
14251711 518 18200025273812820734
14251717 144 18195803205123115111
15279307 12 17905071174083746348
15375462 189 18410022026193504819
15757776 16 18340206400884093068
20201158 50 18334298643219160906
20645477 70 17985828357586759199
20711985 365 18049158861003789105
20724930 33 17759237397836267202
21249577 28 18410013195714474198
21634736 98 18191883227628181510
23552423 10 18267026239929207861
23596394 208 18047446080340672223
257057 1 18265320721173975354
2748010 2 16107552687952696400
2871803 45 18196089073956806415
2897 32 18335710381947826862
58999712 38 18266176329988027438
6338986 31 18337946784113871432
8199 65 18265895954744458086

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.58
3.41
0.88
2.63
0.83
-0.04
2.76
-0.95
-0.65
0.77
-0.38
0.08
-0.88

>  <PUBCHEM_SHAPE_SELFOVERLAP>
472.872

>  <PUBCHEM_SHAPE_VOLUME>
161.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
