10886
  -OEChem-10241505013D

 35 34  0     0  0  0  0  0  0999 V2000
    0.6368    0.2522   -0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -1.7287    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -0.3427    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    0.5970   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -0.1971    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    0.5126   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.4057   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486   -0.1767    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302    0.8037    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.4751   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -0.5082   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7502    0.7549    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743    0.1024    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -0.9092    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -1.0802   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565    1.3416    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    1.1432   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -0.8818   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143   -0.8056    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.2238    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    1.1109   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    1.1184    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    0.9582   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -0.9017   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404   -0.7433    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    1.5000    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114    1.3986   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -1.1594   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955   -1.0543    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961    1.4706    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062    1.3164   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6757    0.1806    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375   -0.4744    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -0.5802   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6859    0.8366    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  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 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  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>
10886

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
11 0.66
2 -0.57
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 13 hydrophobe
1 2 acceptor
4 3 4 7 8 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>
00002A8600000001

> <PUBCHEM_MMFF94_ENERGY>
-0.3622

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17603585231871205836
12091667 2 18202282511866959407
12714333 28 16702302355958291220
13533116 47 17917710146371503498
13964095 4 12391519668067778859
1420 363 10665227046957412520
14251764 46 18411136939415696484
14729087 3 18410570661501424437
15048467 5 18413670214195724824
15501527 16 18410292527381022421
17834072 8 13901904505781827837
17834076 25 17704354372686454892
187816 3 16702023084226171427
20281389 69 18260544528905517428
20621476 8 18343304730035304292
20645477 70 16916516852803995966
20767249 13 9007059067198374133
20767249 213 18334576858321117972
21130983 4 18409733966895051912
22224240 67 14562531808097877808
23035841 295 9583519815254569589
23402539 116 18201995555641645333
23521765 1 18341894090839436260
3545911 37 18410856560040781206
366044 4 18411138043307129331
42788 4 18410573994068543796
59755656 520 18259979396818799723
8209 1 18272651246842934509

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
18.04
0.99
0.61
2.07
0.22
0
-4.73
-1.07
-0.18
0
0
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.887

> <PUBCHEM_SHAPE_VOLUME>
164.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
