21159742
 OpenBabel05082101323D

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.2794    0.1770   -0.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.2357    1.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -0.3868    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -1.1700   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    1.7323   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    0.3482    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    1.2919    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    1.5513   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -2.1784   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439   -0.2345    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -1.3669    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -1.0801    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    0.3114   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.7273   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.5742   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    1.3221   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    2.8108   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    0.1305    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    1.8377    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    1.8666   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    2.1674   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -1.7654    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -2.6415   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -2.9830    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -2.0998   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -1.8690    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -0.9790   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
21159742

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.66
11 0.06
18 0.15
19 0.15
2 -0.57
3 0.14
5 0.14
6 -0.29
7 -0.29
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0142DF3E00000067

>  <PUBCHEM_MMFF94_ENERGY>
22.9999

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12038029943222258904
14817 1 10805379788379323037
15775835 57 18129387003273066835
16945 1 18267861881334584993
18185500 45 18265618869076514047
20653085 51 11531039595589242946
20871998 184 17973730164383866748
23211744 25 17043189718501826189
23552333 60 18193564582242720181
23552423 10 17762060234921063239
241688 4 18410288077779248579
5084963 1 18341898441762697891
528862 383 17971771109799266899
66348 1 18197219358745878015

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.25
2.08
1.19
0.76
0.29
-0.1
1.27
-0.33
-0.14
0.47
-0.01
-0.26
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.268

>  <PUBCHEM_SHAPE_VOLUME>
132.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
