3015189
  -OEChem-09042106563D

 52 51  0     1  0  0  0  0  0999 V2000
    5.1083    1.5730    0.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9435    1.2077    0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0399   -1.4144    0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.4812    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    0.3296   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    0.3047   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -0.4113   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -0.4686    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    0.3973   -0.3909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6260    0.2766   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.5159    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -0.4361   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849    0.2609   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    0.3149   -0.3993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4229   -0.6069    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7106    0.1761   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261   -0.6222   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9475   -0.6806    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1814    0.0866   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1920    0.7099   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -0.7408    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -1.4218   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.2701    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.5985   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    1.2409    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    0.5820   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.7147    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -1.3323   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -1.3993   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -0.7650    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    0.7091   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    0.6024   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    1.1904    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -0.8177    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -1.4387   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869   -1.3527   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302   -0.7239    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    0.6068   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    1.1524    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5204    0.9147   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204   -0.9716    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877   -1.4869   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7331    1.0695    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7220    0.5299   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555   -1.2879   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7380   -0.0421   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    1.2994    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9269   -1.0487    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9405   -1.5596   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    1.8435    0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8038   -1.9876    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0882    1.2629   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 47  1  0  0  0  0
  2 14  1  0  0  0  0
  2 50  1  0  0  0  0
  3 17  1  0  0  0  0
  3 51  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  3  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3015189

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
87
20
52
14
57
68
16
17
102
60
18
4
93
41
9
11
54
6
88
70
39
99
26
86
56
96
46
104
40
31
103
5
84
83
77
30
74
43
101
78
27
97
76
15
51
72
79
91
44
29
92
53
47
49
35
10
90
42
85
7
67
12
94
28
45
48
66
71
98
59
80
64
105
73
69
81
34
2
61
63
32
24
19
55
82
100
22
21
3
23
95
75
25
89
8
50
65
36
33
13
37
58
62
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
14 0.28
17 0.28
18 0.2
19 -0.2
2 -0.68
20 -0.18
3 -0.68
47 0.4
50 0.4
51 0.4
52 0.18
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 20 hydrophobe
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
002E021500000001

> <PUBCHEM_MMFF94_ENERGY>
14.211

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.532

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17988929990538472707
14123256 10 14979960267900849591
14202775 3 18411706486703791511
14251764 18 13334732427815318902
14251764 46 18410856560504978879
14251920 1 18334576837985602022
15061470 23 18334856121553636981
15510794 2 18334581248379575107
155225 1 18202281446831770952
21362267 313 18114737115050834681
21792934 111 17775279478670388600
232437 2 18333450941461389387
23521765 1 18341896298869286399
23581129 1 18409449184756307847
33684 2 18272652342217798591
67123 10 18273496780317636599
8209 1 18409730669035018583

> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
42.64
1
0.69
39.44
0.07
0.01
0.12
0.55
-1.21
-0.11
-0.43
0.01
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.287

> <PUBCHEM_SHAPE_VOLUME>
247.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$