75320
 OpenBabel05082101303D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -2.3094   -1.1734   -0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -0.6322   -1.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756   -2.0350    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -1.1720    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -1.9937    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    0.2846    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.8285    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096    1.1890   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -2.8145   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225    1.5706    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    2.6393   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    0.2229    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    0.1232   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.4130   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    2.7096    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4678    1.8136   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815    3.5095   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -3.0681    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -1.6861    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -1.5708   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -1.2259    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.9664   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -2.3513   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    0.6812    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    0.3632   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -2.4416    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -3.8646    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531    0.7856   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    1.1614    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -3.2054   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -3.4601   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6145    1.5596    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    3.0416    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    2.6824   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    0.0432    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889   -0.5932    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    0.8714    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    0.2509   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051    3.6478    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    2.8738    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157    2.5178    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248    1.9398   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0783    2.7228   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231    0.9801   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    3.5136    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594    4.5417   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641    3.1494   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75320

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
8
111
66
102
99
69
25
82
49
3
113
22
124
17
2
110
108
90
12
125
35
94
133
4
83
115
67
38
79
129
127
106
114
36
123
104
105
30
119
19
10
91
40
9
64
93
95
45
5
31
61
37
117
63
47
107
6
92
29
85
120
96
89
73
121
16
103
14
15
131
109
74
52
55
62
57
43
23
53
24
34
98
46
86
41
44
21
84
75
132
72
32
68
76
60
128
13
50
39
58
122
48
81
78
26
65
126
42
59
101
33
77
7
70
88
130
20
100
118
18
27
56
80
28
71
116
54
112
11
87
51

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.28
14 0.66
2 -0.57
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 17 hydrophobe
1 2 acceptor
3 10 15 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0001263800000008

>  <PUBCHEM_MMFF94_ENERGY>
9.3743

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10937287 8 18411417353889237818
12390115 104 18117003393463044558
14123255 52 18412547617239954706
1420 369 7853571331230415818
14251764 38 18049438137432790565
14251764 75 18340216261918631904
14774955 27 18411133602674429063
15142526 21 18187365428179463491
15342168 16 18411133623806777063
155225 6 18410581673449964057
16120349 67 17972903594487671332
17810953 82 18409450245845643868
17834072 32 18411419527073844890
21315764 119 12247673843319283801
21388113 180 18335414621768154109
21503847 285 18339644417430604290
21734292 116 18412825802293484984
245318 6 18188788217685051524
474 4 18340201878331373403
5048184 11 18338799021837791984
633830 44 18341610386843862454
7288768 16 17896037809782464402
76465 3 9295300438793671098
7808743 9 18341049734971627138
88748 71 9799691514973167705

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
13.01
4.42
1.09
1.44
1.33
0.11
15.8
-0.9
-3.62
0.18
0.4
-0.07
-2.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
620.834

>  <PUBCHEM_SHAPE_VOLUME>
214.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
