71336211
 OpenBabel05082101323D

 46 45  0  0  0  0  0  0  0  0999 V2000
    5.1539   -3.6180   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    0.6107    1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    0.3403    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545    2.0733    2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -1.1137    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    3.0738    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -1.3992   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    2.9229    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    2.6019   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -2.8295   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    2.4690   -1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    1.0666   -2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    0.6684   -1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -0.7341   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -1.2526   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407   -2.1725    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542   -1.6585   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5119   -1.0488    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -0.0328    2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    0.3501    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    0.5631    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927    0.9809    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    2.2163    2.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112    2.2891    2.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -1.3417   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -1.7878    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    4.0846    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    3.0384    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567   -1.2066    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -0.7571   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    3.1021    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    2.4151   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -3.1368   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    2.7541   -3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    3.1753   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    0.3034   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    1.4327   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -0.7725   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -1.4255   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -1.3132    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936   -2.6876    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -2.9193    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374   -1.6057   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3776   -0.5311    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197   -0.3104    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056   -1.4502    3.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  3  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  3  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  3  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71336211

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.45
11 0.28
12 -0.29
13 -0.29
14 0.28
15 -0.29
16 0.14
17 -0.29
31 0.15
32 0.15
33 0.06
36 0.15
37 0.15
40 0.15
43 0.15
6 0.14
7 0.06
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
044081130000002B

>  <PUBCHEM_MMFF94_ENERGY>
5.177

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11488393 25 18337656608282947640
11954058 11 18338521962261639039
12633257 1 16988840592252173327
13103583 49 16845285055705696454
13773456 22 18114764683944955294
14251740 57 17898298453250849291
14251764 30 18335430036210424722
14681488 357 17533226503489140203
20429585 67 18339367461176162052
20765182 20 18201992252986192974
20765182 33 17846227618199257201
21365058 27 17834398200261729212
21427221 339 16701731777995506228
21591331 117 18059307499826457638
23428019 142 17475227999542641534
23466295 7 17980767039207730630
3737641 26 18413387640208396956
621550 5 18408888403945981006
7987 15 18337091428354990156
9980921 177 18266482987734939707

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
11.17
4.46
2.52
8.42
0.22
0.42
15.17
3.7
-5.52
-0.64
1.59
-1.17
3.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
674.149

>  <PUBCHEM_SHAPE_VOLUME>
227.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
