4047281
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.2791    1.7235    0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -0.9818    0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    0.0005   -1.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -0.6487   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.9450    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817    0.7059   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -1.2065    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    1.5027   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -0.4095    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    1.0897    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -1.5011   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -1.2405   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.0021   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682    0.0229    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    2.5572   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -0.9147    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    1.1517   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -2.2565    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    1.8372    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    0.7263    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -1.9521   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -2.3011    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -0.9150    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -2.0333    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029   -1.6014   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161   -0.1829   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    0.8045   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    0.4289    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4047281

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.34
11 0.14
12 0.28
13 0.66
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.43
3 -0.57
4 -0.14
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
003DC1B100000053

>  <PUBCHEM_MMFF94_ENERGY>
51.4192

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18189325788966624043
10465860 250 18341325613674574896
11806522 49 18408040736600311984
12032990 46 18413671309417452219
12815109 37 18413106169062520802
13288520 33 18411983541941908734
13296908 3 18343018870065652866
14115302 16 17894919576002179231
14252887 29 17632305570562840958
14993402 34 16370721547912059535
15219456 202 18271515489859852624
16945 1 18270971128899239577
17834072 14 18413384319982308266
18186145 218 15140966179177394397
200 152 17560792234901786557
20201158 50 18272089366083201359
20281475 54 18341899550090899346
20374829 77 18408598184748405179
20645476 183 16443058435262887803
20645477 70 18341326803459884007
20871999 31 18186515488759041437
21061003 4 16845286137900240097
21119208 17 16877660175453678671
21501502 16 18411708711406549793
21501925 9 18342452672937685728
22485316 2 18410571760611644930
22959321 105 18334011658100362844
23402539 116 18335133172412832773
23403322 49 18340207380158092662
23532345 42 18341600543115793392
23559900 14 18268140956231588378
2748010 2 18264192768716097657
7364860 26 18266740379659266104
76465 3 18271796969358409887
83771 10 18342176686818344649
8809292 202 18334579087488578019
9709674 26 18336272262486611682

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
7.9
1.62
0.82
3.56
0.16
-0.12
-3.32
-0.52
-0.72
0.1
0.18
0.03
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
553.115

>  <PUBCHEM_SHAPE_VOLUME>
156.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
