21205
  -OEChem-12061804023D

 53 52  0     0  0  0  0  0  0999 V2000
    8.8008    0.7144    0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8134   -1.3513    0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -0.4670   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    0.2623   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    0.3506   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269   -0.5375    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -0.4529   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3126    0.2694   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    0.4342   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5512   -0.5900    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8785    0.1482   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -0.3124   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190    0.5683   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -0.2330    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0327    1.3920    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0546   -0.8015    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620    0.6275   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -0.1490    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0898    0.1277    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -1.3647   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -0.8197    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    0.5843   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    1.1785    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    1.2152    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.7476   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -0.9005    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452   -1.4240   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -1.2797   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -0.8952    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3498    0.6520   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908    1.1340    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    1.2717    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.8693   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5135   -1.4822   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5208   -0.9450    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9084    0.4636   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -0.7335    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -1.1598   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    1.4080    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    0.9919   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -1.0633   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921   -0.6850    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9180    1.1470    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2942    2.1570    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0218    1.8428    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0834   -1.1444    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0063   -0.3064   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9813   -1.6828   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    1.0671   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335    1.4361    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400    0.9191    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2914   -0.6239   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1487   -0.3152    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  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 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21205

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
17 0.06
18 0.66
19 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 11 15 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000052D500000001

> <PUBCHEM_MMFF94_ENERGY>
7.887

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410573985156725901
14251764 46 18202565081274438006
14251920 1 18410573985151457639
15061470 23 18411698781352575153
15510794 2 18408889537654459770
21362267 2 16701721818499650336
21362267 20 17676488380327119323
21362267 313 18058170531488407682
232437 2 18411418423594498823
23521765 1 18341894095361114055
23581129 1 18409448093834543118
246663 6 15864070970704652629
33684 2 18410573989446424943
67123 10 18409729568816535038
8209 1 18410573989446418444

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
41.73
0.97
0.66
3.34
0.04
0.01
0.85
4.44
-0.62
0.09
-0.26
0.04
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.408

> <PUBCHEM_SHAPE_VOLUME>
242.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$