5368236
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.4283   -0.7127   -0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -2.5079    0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602   -0.1441   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    1.3538   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -1.1772   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -0.1586   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -0.6012    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    2.1747    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -0.9561    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -0.5104   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -1.5711   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.5880    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    1.1927   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859    0.3547    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    2.1353   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    1.7162    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -0.7115   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271   -0.3687    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821    1.5997   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324    1.6357   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -2.0881   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -0.8119   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301   -1.0260    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    3.2411    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    2.0189    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031    1.9325    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -2.0197    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -0.3764    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -0.0941   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -1.6461    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    1.5289   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5722    0.0285    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908    3.1956   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    2.4503    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5368236

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
91
25
64
43
117
78
88
148
122
67
79
116
8
95
41
28
118
6
49
143
133
9
74
110
68
99
2
45
11
100
36
33
119
42
69
102
62
104
66
138
125
54
73
145
38
141
40
120
83
61
89
22
60
18
37
123
59
12
82
29
77
47
98
108
30
103
85
142
75
146
34
65
19
101
57
53
31
15
50
72
55
24
63
139
71
84
16
58
51
39
81
27
70
111
13
130
5
14
26
129
94
44
132
135
114
134
35
113
140
7
23
131
87
76
96
20
3
126
21
144
137
46
109
128
92
32
4
48
147
127
52
121
136
10
112
115
106
86
56
124
93
105
107
90
97
80

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.29
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
23 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
5 0.2
6 -0.14
7 -0.29
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
6 6 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0051E9AC0000005B

>  <PUBCHEM_MMFF94_ENERGY>
27.3128

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10730089 173 18341617001657551980
10753850 27 9511452304358714253
10803635 8 11383833727915357537
11046707 91 8790881891164449486
11405975 8 18261105301695576962
11595378 159 17458890579592962024
12390115 104 18271539593516822561
12555020 224 9943520783261469545
12596602 18 17240201049226799368
12916748 109 18409453578655759038
13398642 44 16518801716995184236
13897977 58 18410013234632716199
14123255 352 18411697656049590077
1420 369 8790881904360678504
14251764 75 17984430629195400593
15239154 128 18411416228818653364
15880784 105 11241964872355095588
17834072 32 18412825763654207012
17870717 6 10952051169317666785
17959699 21 18341895216790943512
18186145 218 16199854116471997883
200 152 10735875066988499694
20374829 77 9439400216231236007
20645477 56 18409169917757024686
20645477 70 17131564855897570870
20671657 53 9222931700045010771
21652331 79 18407757032219498940
22079108 93 17749393684448169906
22224240 67 18334303063521523107
23272321 79 18409731776661885733
23403322 49 8934992677236339517
23559900 14 18130787803379698686
24859131 72 10737280238495587280
27216 239 18334859385986731465
2916195 48 18413386553344333232
38570 142 16952282969717972012
5104073 3 18187640328183580346
54446538 1 18410571769280811212
59682541 35 18336839658553377387
59682541 52 15912487870417993405
633830 44 18268707221050839246
90127 26 18409176502089550026
960060 61 13470408894481972200

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
12.96
2.3
0.9
12.09
0.47
-0.04
7.77
1.09
-0.16
0.26
-0.12
-0.01
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
635.234

>  <PUBCHEM_SHAPE_VOLUME>
186.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
