5352799
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.7680   -0.1542    0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    0.2169    1.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    0.8396   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -1.8430   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    0.2190    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -1.8635    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    0.0624   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.0578   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159    1.0082    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -0.4796    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    1.0301   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172    2.0218   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    0.8979   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689    1.8641   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -2.8708   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799   -1.4302   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -0.7992    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    0.1603    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -2.3377    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -2.4717    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.4504   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -1.4823    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545    0.5248    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    1.0697   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    2.0267    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687    1.4747   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511    0.7453   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    2.9291   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    1.5833   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    2.2958    0.7905 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 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5352799

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.66
11 0.28
2 -0.57
21 0.15
22 0.15
3 0.14
4 0.14
6 0.06
7 -0.29
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 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>
0051AD5F0000004E

>  <PUBCHEM_MMFF94_ENERGY>
13.0041

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18337677408170790559
11127187 94 10951774032299902257
12006461 19 8285897091564585893
12500047 106 18340198678875779642
13296909 8 18266173005983988414
13571099 52 18336267830032356903
14251732 17 18263916636404286184
15061688 2 18340199709140481429
15276787 5 16298390140834136532
15775835 57 18411135827019134350
17834069 15 17023456461100189500
17834072 32 18410861001016542036
18186145 218 18059592242756335094
18511873 20 17095522898534029348
19782 4 18341325621942931348
20871998 22 8934700194121474727
20871999 31 15984807247724744661
21524375 3 18260827077460138655
22959321 8 17632853135663625360
23402539 116 18187919642797093231
305870 269 18114460054884136283
328317 168 18273205400576934637
528716 315 10303827483560516942
548570 60 18341325630633261504
58999712 33 18113891641985236072

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.23
1.93
1.17
4.87
0.26
-0.17
-5.32
-1.06
-1.44
0.22
0.1
-0.01
0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.584

>  <PUBCHEM_SHAPE_VOLUME>
149.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
