16330
  -OEChem-10261506123D

 28 28  0     0  0  0  0  0  0999 V2000
    1.0300   -0.0321   -0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    2.0438    0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    1.9510   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -0.4732    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822    0.1086    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122    0.5672   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387   -0.9217    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    0.0335   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    0.7752   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.7044    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -1.3241   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -0.0109    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.0391   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -1.3826    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -1.3281   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.8685    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    0.9716    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649    0.4672   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.4114    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.9333   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -1.2746    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914   -1.7864   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387   -0.4840    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -1.8588   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504    0.4875    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218   -3.1066   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -1.9393    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378    2.3200    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16330

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
92
87
105
12
125
110
64
55
83
13
127
121
126
35
97
21
90
133
29
69
71
49
74
57
124
120
77
66
65
78
109
117
102
52
45
100
32
112
115
40
30
50
58
5
131
106
80
41
136
23
4
24
114
76
95
60
99
8
72
104
116
33
132
17
84
81
94
42
56
9
68
138
43
134
47
129
2
70
107
27
19
103
14
67
37
11
73
18
22
20
38
130
25
85
53
86
137
108
89
7
31
128
123
28
51
48
91
44
6
75
93
135
26
98
79
62
15
34
39
3
96
61
82
36
10
118
101
63
16
46
119
111
122
113
88
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.53
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.57
6 0.28
8 0.09
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
1 7 hydrophobe
6 8 10 11 12 13 14 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>
4

> <PUBCHEM_CONFORMER_ID>
00003FCA00000001

> <PUBCHEM_MMFF94_ENERGY>
28.2663

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17846498140756200848
11046707 91 18334855026299468334
11128504 68 17531260465482856862
12251169 10 18342177769377001924
13167823 11 18335417950958223034
13214271 11 18272647926701346236
13288520 33 18408323276824033030
13690532 89 18336546118343884831
13862211 1 18341613784943669487
16945 1 18341067276003029917
17804303 29 18272092729031953641
17834072 33 18334861653977520108
17834074 16 18343304730441732974
1813 80 17531257123528815286
18186145 218 15140680323576777852
19422 9 18334018323778647940
200 152 16081366350011511828
20281475 54 18407758136579533668
20828058 44 18342175557801166858
21267235 1 18336273417463341298
21339142 126 18113614543437970540
22485316 2 18335135389069572914
2297311 6 18201169788793336516
23402539 116 18201994435293536501
23463225 33 18408606967523924566
23559900 14 18270672181689860880
2748010 2 17979375079172513589
42 15 18412265043099749850
4214541 1 18412262809769574968
5104073 3 18341900752333706768
559249 180 18260822644948569442
573450 72 18408879616754162290
77779 3 18412826889504993520

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
9.81
1.81
0.69
15.61
0.15
0
-3.46
1.8
-1.57
-0.09
-0.04
0.03
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.379

> <PUBCHEM_SHAPE_VOLUME>
157.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
