5376281
 OpenBabel05082101313D

 40 40  0  0  1  0  0  0  0  0999 V2000
   -2.7449    1.5824    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    0.9407   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.1390    0.9178 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8262    0.4935   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -1.0141   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -1.3561    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706    2.4640    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.6843    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -1.8512   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933    0.6326    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733   -2.2647    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    0.1298    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.6618    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    0.0113   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    0.2218   -1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -1.4751   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.2778    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    1.0240   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    0.7778   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251   -1.2390   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -1.3142   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    3.0143   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530    2.7562   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    2.8056    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    1.1976   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    1.0588    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -0.3775    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -2.9267   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.4489    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -2.1170    2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -3.3214    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -2.0644    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566   -0.6622   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113    0.4935   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -0.3178   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806   -0.1270   -2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    1.2842   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -2.0391   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -1.9157   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724   -1.6318    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  1  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5376281

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
12 -0.14
13 0.49
14 0.06
28 0.15
29 0.15
3 0.28
33 0.15
5 0.14
6 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 14 15 16 hydrophobe
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
005209190000001F

>  <PUBCHEM_MMFF94_ENERGY>
33.2642

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12400797 292 18201451267368643012
12725867 57 15141509239385200746
12932764 1 18114188471622822361
13134695 92 16588292878909735532
14181834 199 17822567197216381922
15852999 172 17240197772266784491
16945 1 18200048329476430840
18186145 218 18334022678521980111
18981168 100 15430890782773417213
20442098 301 16702296858748273301
20645477 70 18341607093167902903
21524375 3 18265051521430262840
21730867 7 18261384546629095279
22112679 90 17690858760972323794
230 275 16008751298898257749
23402539 116 18343024376520071216
23557571 272 17240474828249531421
23598291 2 18127418843373870473
2748010 2 17906752636473680360
3060560 45 18260260875984333198
4175511 335 18040712532975344854
58051976 378 18341608269709139527
74978 22 18267585715401519953
7832392 63 18056213387785069817
8030462 33 18130496475330759849
81228 2 17030254977628668866

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.08
2.14
1.66
5.07
0.42
-0.5
-0.87
-1.36
-1.03
0.59
0.05
0.28
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
643.565

>  <PUBCHEM_SHAPE_VOLUME>
191.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
