21596
  -OEChem-10261506063D

 35 34  0     0  0  0  0  0  0999 V2000
   -1.7867   -0.2711   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    1.7161   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -0.5977   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    0.3398    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    0.1888    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531   -0.4171   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -0.7434   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -0.5387    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    0.4936   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    0.4538    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9165    0.0322    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255    0.1688    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6756   -0.8249    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -1.2062   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -1.2869    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    1.0446   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.9433    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    0.7842    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    0.8917   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -1.0047   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -1.0984    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -1.4600    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935   -1.3220   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -1.1815   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -1.2080    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    1.0677    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    1.1051   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125    0.8472   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6037    0.7795    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802    0.5954    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065    0.7375   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7683   -0.6538    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365   -1.5009    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6338   -0.2967    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6450   -1.4281   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  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 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21596

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
2 -0.57
6 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000545C00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.3772

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 14045741521900812218
10968037 39 18335139799927230327
12091667 2 17603304848032329773
12714333 28 13479132397544349091
12815109 37 18408323284870590138
13288520 33 18409448099052624567
13533116 47 17240754048442252362
1420 363 18413673504420196462
14251718 22 18186519895194799430
14251764 46 17530683212386174787
14729087 3 9511466602336744347
15048467 5 9727633903681589018
17834072 8 11674878896293296582
17834076 25 16370725928530703674
18006028 8 18343863320792280649
187816 3 17095243613848221545
20281389 69 11312057634629614874
20621476 38 18271247106745592758
20767249 13 18407760339454709743
20767249 213 11024104356513316658
21130983 4 12319734782630462530
22224240 67 16989119864005781894
22896161 15 18410855486267237198
23035841 295 18408040714872605859
23402539 116 18410851062123907511
23521765 1 18341894095134371074
33684 2 17967249793067920363
42788 4 18410855460144012037
4463277 17 18412544305815109072
8209 1 18260548926819704998

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
18.03
0.99
0.6
1.84
0.2
0
-4.23
0.43
-0.27
-0.01
0.02
-0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.889

> <PUBCHEM_SHAPE_VOLUME>
164.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
