5365136
 OpenBabel05082101313D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -1.6835   -1.9690    0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -2.0925   -1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.1260    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -0.3405    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    1.6359    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.8574    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    2.0972   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -2.3575    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392    1.3930   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -2.1185   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    2.1117   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -1.7653   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017    2.7267    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926    0.6382   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -0.2989   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571    2.0710    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -0.1410    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -0.4185   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    0.1653    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -0.0442   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    2.1663    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    1.9075   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -2.3625    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -2.1345    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514    1.9179    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    3.1786   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -3.4345    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -1.8530    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4814    1.8798   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    0.3464   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    1.4372   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    2.5960   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    2.3122   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -2.1766   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -2.2971   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    2.6318    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    3.7984    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    0.3506    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -0.0012   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1673    1.0292    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214    2.6040    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506    2.1016   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365136

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.14
12 0.42
14 -0.29
15 -0.29
2 -0.57
38 0.15
39 0.15
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <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>
0051DD9000000072

>  <PUBCHEM_MMFF94_ENERGY>
4.8099

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.473

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17749382621087130010
10615611 76 17387145349968030940
10670039 82 18335701689282472060
10681291 71 18411424985729637697
10871710 139 18338793528600585053
11615756 256 18410283697007500130
12390115 104 18339374027447622761
12824470 246 10737582561581396687
13177829 73 18410849959129793120
13828863 39 15649056060461389908
14026960 21 18122623847806818121
14123250 116 18411694400543643889
14123255 52 18339360769036755681
14123260 362 17823134700124780390
14187579 7 17833284390756585380
14251764 38 17980473783321194680
14251764 75 18341060613987599609
14257110 125 18408886226334569981
14774955 27 18265045848010742389
15163728 17 18271814505409082326
15342168 16 18268144263182495341
17834072 32 18411420591951759048
18785283 64 18121779430718125586
20621476 13 17615111201348411901
20621476 91 10447654518586826388
21388113 180 17899403200106604109
21665062 11 17760076324775880323
21864079 5 18410289194470687114
22182937 141 18336267932816127529
23590187 138 18409727326965068793
23590187 32 18412262817963974545
38570 142 18188505592305275934
44154327 71 18268143163280484049
474 4 18265607693903906355
5048184 11 18410855438659282312
5283173 99 18199186368823317808
56616090 278 18049166570633992795
7288768 16 17894634763904146689
7808743 9 18412261739906110417
8199 26 18410288103543595672

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
10.91
3.73
1.1
6.15
0.14
0.15
-12.45
1.16
-1.57
-0.34
0.31
0.29
-1.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
587.164

>  <PUBCHEM_SHAPE_VOLUME>
199.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
