15336
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
    1.0500   -0.4798   -0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    0.8880    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.3739    0.3953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1475    1.5187   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -0.6921   -0.6024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4391    1.0098   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    0.5678    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576    0.1758    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -0.3051   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -1.9506    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971   -1.1065    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -0.2191    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    2.1069   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717    2.2028    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -0.8094   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    1.8720   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    0.4187   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    0.4561    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    1.3953   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -0.7131    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    0.7689    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    0.5550   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -0.9254   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -1.8881    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -2.8194   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -2.1309    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -1.9932    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278   -1.4389    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559   -0.5026    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15336

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
5 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
4 4 6 8 9 hydrophobe
5 1 2 3 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00003BE800000010

>  <PUBCHEM_MMFF94_ENERGY>
13.6089

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18115866296112406298
12162725 195 11241963772442488871
122479 349 10735869578289047991
12932764 1 17489295399988651285
13296908 3 18408037399400271029
13705890 14 17822010895682079646
14251710 61 18337678503240264495
14252887 29 18335143141432847033
14390081 3 9511466619595273669
18186145 218 14345805932816878653
20201158 50 18334858341951066907
20279233 1 18334849533183989831
20281407 28 18335424564859380741
20281475 54 18334582347632044765
20606313 2 10809340053037057159
20645477 70 18200583718735692015
20653085 51 9007053586952181285
20767249 442 12031797937723832955
20871998 22 18335422378731797501
21119208 17 13912315798559820387
22485316 2 18409728465526943679
23402539 116 17458617909066593060
23557571 272 17458333135423481541
581208 293 18341044215690660269
8030462 33 14851889097399409652
94968 8 18335707160574902187

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.85
1.57
0.86
5.98
0.36
0.01
3.26
0.56
-0.57
0.07
-0.03
-0.04
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
408.365

>  <PUBCHEM_SHAPE_VOLUME>
133.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
