5367460
 OpenBabel05082101313D

 56 55  0  0  0  0  0  0  0  0999 V2000
   -2.5705    1.8694   -1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    2.6767   -1.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.3371    2.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -1.6455    2.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    0.7041    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -2.3090    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    1.9604    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -2.6552    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    3.0070    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -3.2399   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    2.5121   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -3.5603   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -3.3712   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -2.4548   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    1.3487   -2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -1.2906   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.6248    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286    0.6701   -2.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    0.7100    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    1.8702    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    1.9790    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    2.1807    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -0.5377    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    0.0829    3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073   -2.3399    3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -1.4491    2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819    0.9648    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    0.2730    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -1.6810    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108   -3.2337    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    1.6841    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    2.4044    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -3.3661    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -1.7490    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    3.9036    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756    3.3337    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618   -3.4261   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -3.9932   -2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -4.3521   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -3.0619    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -2.7879   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    2.1681   -3.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    0.6232   -2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -0.7671   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817   -0.5689    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -1.2249    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -0.1406   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593    1.3780   -2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    0.2587   -3.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    0.7222   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    2.7901    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    1.1276    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    2.8482    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    1.3177   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1659    2.3152    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420    3.0691   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  2  0  0  0  0
 10 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367460

>  <PUBCHEM_CONFORMER_RMSD>
1.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.29
11 0.66
12 -0.29
13 0.28
14 -0.29
15 0.28
16 -0.29
17 0.28
19 -0.29
2 -0.57
20 -0.29
21 0.14
37 0.15
38 0.15
41 0.15
44 0.15
50 0.15
51 0.15
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 22 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E6A400000021

>  <PUBCHEM_MMFF94_ENERGY>
11.3561

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 16537361644447624444
10721379 63 17033561896810787701
12100795 323 18411430505105218728
12156800 1 17187784130327735611
12596599 1 16697507188239477190
13422730 73 17755007606310002317
13773456 30 18339921511472250968
14279260 333 15311000833919856327
14840074 17 17685798099554694424
19930381 70 18198915703582419913
20429585 67 18338513020577097871
21795232 40 17552624164614002545
238 59 18121490259228007775
3524813 1 16890091030842999427
445580 44 17831834100554055200
4742675 86 17273407503582878624

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.01
6.92
5.27
2.75
7.83
2.76
0.18
-4
0.54
0.03
1.22
-3.88
-0.41
2.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
825.592

>  <PUBCHEM_SHAPE_VOLUME>
273.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
