10886
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.7273    1.7718    0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    2.2037   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    0.2035   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.0305    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -0.6521    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -0.0784    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    1.6795   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -1.5177   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -2.0017   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    1.2854    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889    1.9304   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -1.7616    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -3.0324    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -0.3725    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -0.1768   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    0.3620    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    0.5242   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -0.7611    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    0.0433   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.0362   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -0.7402    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    2.0870    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245    2.2704   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -1.9071   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -2.0778    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -2.3590   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -1.8939   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    1.2069    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    2.0096    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -1.4138    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7044   -1.2393   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223   -2.8308    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -3.0836    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730   -2.8220    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -4.0236   -0.3174 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>
00002A860000001F

>  <PUBCHEM_MMFF94_ENERGY>
6.4947

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18412545405426690905
12824470 246 18271528580809017994
13533116 47 18129101290013084483
14004458 79 16517062078508003348
14251705 54 18269836419719444142
14251710 61 18411138043560031611
14251731 5 18340771429465035654
14252887 29 18337950215924753065
14350558 41 18337953518823298457
14863182 85 18192433197794606804
14916288 52 17765153865188928102
15342816 4 17822281379905980456
15352361 1 18410855430185327147
20281475 54 18411705344051677160
20291156 8 18411700950300224255
20388580 30 18260554454189505117
20621476 78 17985527083143838223
20621476 91 18191001458115608570
20645477 70 18044087080764766971
20871998 22 18410570708302764689
20871999 31 17967532333344363229
21354914 76 18341895216469111939
21354914 83 18267021661309200614
21665056 4 17257085970348495004
23500284 5 18199751349361924272
4416823 128 18412826863044281626
4463277 69 18342452664669511303
449060 23 18333730191265193865
556388 4 18409163286021999739
94968 8 18408604785764927642

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.25
3.25
0.86
7.32
0.88
-0.05
8.21
0.22
-1.41
-0.22
-0.32
-0.33
0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.325

>  <PUBCHEM_SHAPE_VOLUME>
163.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
