5355851
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.3804   -1.2732   -0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367   -0.0558    1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949    0.8863   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    2.1071    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630    1.2662   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -0.1740    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -2.3632    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -0.1240   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -1.8941    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -0.6348   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722   -1.0169   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    1.2415   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778   -0.5316   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    1.7266    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    0.8401    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    0.4629   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    2.8693    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    2.5587    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    1.8388    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    2.0139   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    0.4006   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    1.6893   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -3.1663   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -2.7376    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -2.6216    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    0.0925   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -2.0894   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    1.9447    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -1.2211   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096    2.7947    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239    1.2180    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5355851

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.06
30 0.15
31 0.15
6 0.66
7 0.42
8 0.03
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 4 5 hydrophobe
6 8 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0051B94B00000067

>  <PUBCHEM_MMFF94_ENERGY>
45.9629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340485694149298968
10922523 26 18334017202744691486
11543360 7 15051725422005616272
11615756 256 18409736196167909396
12077114 3 18113896052610635645
12173636 292 18343302561419750045
12500047 106 18411695508882297058
13618510 140 18411136905156360301
14123255 52 18267586806286575729
14144814 61 18338799021911437122
15442244 35 18411136909931349610
15775835 57 18335422352597782435
1741750 31 18412825780728347499
17802600 8 18339356486727202814
17834072 32 18410858741605027949
18186145 218 18341054038512974926
18219364 16 18335144146402667273
192875 21 17917139507835473768
20510252 161 18267868457167015715
20645477 56 18409451409670686425
20671657 53 14333115360887200339
21524375 3 18335139761251724443
22182937 141 18340778078400964089
2306618 200 18200885083510752091
23402539 116 18060132111629516413
23402655 69 18344148085898511020
23559900 14 18273495655368715850
25 1 18339361842641176183
27216 239 18260554432994321305
305870 269 18186514376141206034
4028521 119 18187634783127599709
5104073 3 18408882966992054162
6430166 295 18408319965256431256
6438718 38 16199051434207599817
69090 78 18409726270651046807
74978 22 18411699906860327282

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.58
2.28
0.95
3.2
0.37
0.1
-3.43
0.21
-1.05
-0.05
-0.85
-0.27
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
607.901

>  <PUBCHEM_SHAPE_VOLUME>
171.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
