162027
 OpenBabel05082101313D

 42 41  0  0  1  0  0  0  0  0999 V2000
   -1.3851   -1.4484    0.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.5683    0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -0.8458   -0.1658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1890    0.6317    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    1.4116   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -0.9486   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -1.5990    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -0.8106   -0.1709 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2904    0.7386    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -1.5398    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.7416    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -2.3280   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    1.2222   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    1.4901   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    0.0469    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    2.6692    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    1.2482   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.7234    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.5033   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    2.4230    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -1.9465   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.2158   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -0.7380   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -1.6168    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -0.9281   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    0.3174    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.2845    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007   -2.6250    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827   -1.3058   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -2.4227   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632   -2.8573    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6761    0.7761    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    1.1666   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.0547   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    2.2206   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    0.7857   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -0.4969    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681   -0.6756    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.7728    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    3.1729   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    2.7372    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    3.2045   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  6  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162027

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
11 -0.28
12 -0.3
13 0.28
14 0.14
15 0.14
2 -0.56
24 0.15
26 0.15
3 0.42
30 0.15
31 0.15
5 0.14
7 -0.29
8 0.56
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 11 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
000278EB0000006C

>  <PUBCHEM_MMFF94_ENERGY>
59.0669

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.336

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18338222830384029218
10465860 228 18337112254835940104
10980938 120 18413108359749296186
12173636 292 18120937471520584860
12507560 40 18337677421356554579
12633257 1 17168412810242327768
13380535 21 18410014299652782129
13464514 151 18199755743356314241
13675066 3 18272365412759164290
14178342 30 17313115137506791131
14251751 93 17775000228085570143
14897335 6 18340483383346065441
15196674 1 18410572877588050074
15219456 202 18412266103735307767
15536298 74 18272089344998852342
16945 1 18268705185420703439
18186145 218 17274545433313263840
19422 9 17968093179006304920
19784866 9 18337668620783702216
201361 129 18260828176766031642
20645476 183 17971484137607347886
20645477 56 17488178390943498040
21501502 16 18410004404132736055
23402539 116 18340479093201517551
23463225 33 18334288778148819466
23557571 272 18342746264708299879
23559900 14 18197496212707452466
2748010 2 18340495473837454215
5104073 3 18408882919225272002
633830 44 18409168814045109150
6430166 295 18411978048826618672
69090 78 17131270297853974334
7364860 26 18199468762347789134
81539 233 18409166580466962030

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.15
2.46
0.99
1.06
0.15
-0.33
3.63
0.87
-1.34
-0.03
0.44
-0.08
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.931

>  <PUBCHEM_SHAPE_VOLUME>
194.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
