20381861
 OpenBabel05082101323D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -4.2397    0.4641    0.2778 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.2916    0.7663 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    2.0863    0.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    0.3556   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -0.4375    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -0.4025   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    0.0023   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -0.7760   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    1.3477    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -0.9563    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255   -1.3922    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.5440   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    1.3460   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -1.3856   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -0.6715    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -1.3823   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -0.5712   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -1.8498   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    1.6521    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556   -0.6022    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -1.5283    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144   -1.6014   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525   -1.2389    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -1.1733   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -2.4364    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20381861

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
10 0.23
11 0.23
16 0.15
19 0.06
2 -0.46
3 -0.57
4 0.14
5 0.23
6 -0.29
7 -0.12
8 0.37
9 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 3 acceptor
4 1 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
013700A500000048

>  <PUBCHEM_MMFF94_ENERGY>
27.1793

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18339078182016787318
12251169 10 18272088309869432239
124424 183 18335416838223855829
12714333 28 8862938377190654642
13675066 3 17632858603294149511
13922767 16 18273211984893557553
14252887 29 18130511829723214278
15501527 24 11746944191402823723
17834072 33 18334861653128109615
18342897 14 18412544292929960300
20605781 2 11312055448506871075
20645477 56 11095883757736663055
20871998 22 18128824045109486678
21293036 1 11530488809094064614
21501502 16 18125997402140158974
23402539 116 18130780149705168565
4047638 21 12967132717742823726
42 15 18408042905548331419

>  <PUBCHEM_SHAPE_MULTIPOLES>
228.2
10.06
1.45
0.87
6.7
0.57
0.01
-4.38
-2.97
-0.93
-0.15
-0.08
-0.07
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.072

>  <PUBCHEM_SHAPE_VOLUME>
153.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
