53428828
 OpenBabel05082101323D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.3888    0.7581   -0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -1.3128    0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    0.0019    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907    0.2097   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -1.1927    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159    1.2515    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -0.2866   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    0.9611   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.2842   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339   -0.1425    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    1.1624    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -1.1259   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -0.6551   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    1.0877   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    0.3558   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278   -2.1105    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362   -1.3797    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724   -1.0179    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    2.1429    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    1.1347    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885    1.4490    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    1.2086    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    1.8310   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -0.5174   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -1.1750    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    1.9970   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    1.3496    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    1.1620    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -2.0609   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -1.0199    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53428828

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 -0.3
2 -0.57
29 0.15
3 0.06
30 0.15
7 0.66
8 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
032F425C00000053

>  <PUBCHEM_MMFF94_ENERGY>
34.2354

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 15791736269629601622
11062470 55 17775286066712058144
12032990 46 18261116287345973058
12162725 195 17918275346301868368
12932764 1 17022900159756311100
13024252 1 14201115713529816261
13296908 3 18334577957953967602
14144814 61 18410857659404709528
14325111 11 18412265038504069736
18186145 218 18334014969382750904
190213 19 18260828206878223272
19026448 5 16988560216892416014
1986462 14 17967816041651255055
200 152 18200867474593166223
20201158 50 18411982434257162262
20279233 1 18040989648718226316
20281407 28 17748825207082795812
20281475 54 18261117361420028558
20528008 55 18412819214002861604
20645464 45 18341339920089311951
20645477 70 18271799095393504470
22169311 21 18260821609803272802
22485316 2 17894625955142525762
23402539 116 17846491522733966981
23559900 14 18260543408224553510
3248919 1 18410858775953859668
449060 50 18339079418962249648

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.7
1.34
0.96
4.19
0.03
-0.15
-0.64
0.48
0.13
0.28
-0.74
0.06
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
446.922

>  <PUBCHEM_SHAPE_VOLUME>
146.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
