158410
 OpenBabel05082101313D

 47 47  0  0  1  0  0  0  0  0999 V2000
    2.9000   -0.6218   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    1.1725    0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    0.3614   -0.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2933   -0.4037    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -0.7586   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -0.0517   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156   -0.1480    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -1.4294    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491   -1.5050    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -0.3169   -1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705    1.8500   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.4480   -2.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -2.2821   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -2.4586    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688    2.6281   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    2.4545    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    0.3555    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    0.2660    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    1.3358    1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.0549   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    1.0246   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -0.3498    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823    0.5264    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718   -0.2293    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536   -1.6487    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -2.3240    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -0.8473   -2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    0.7543   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    0.6286   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -0.7874   -3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   -0.9617   -2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -2.5694   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -2.8066   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828   -2.6765   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -2.5274    2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -2.2299    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774   -3.4408    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    3.7091   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    2.4050   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.3685   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    3.5372    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    1.9197    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -0.7231    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    0.3797   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    1.2448    2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    1.2460    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    2.3381    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 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  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
158410

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.28
11 -0.28
14 0.14
15 0.14
16 -0.3
17 0.66
18 0.06
2 -0.57
3 0.28
4 -0.28
41 0.15
42 0.15
6 0.14
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 19 hydrophobe
1 2 acceptor
3 5 12 13 hydrophobe
5 3 4 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00026ACA00000053

>  <PUBCHEM_MMFF94_ENERGY>
50.5258

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18339655528368333862
11221954 11 17843409483523758664
11543360 7 11383827216929553184
11582403 64 17979884186762194013
11725454 13 18125415575816177108
12077114 3 18413100663267953148
12403814 3 17917142918097372739
12596599 1 15791738511623597258
12633257 1 18261966226956331624
12892183 10 18260260867800639250
13083527 12 17264418016599868531
13134695 92 17270052597122182390
13294875 104 17466514403903315559
13296909 8 18040713658298929101
13544592 271 18272084963863483961
13583140 156 18341039762279047122
13994607 96 18340480166442480668
14178342 30 17677058936466185851
15342168 16 16630256886507662160
15852999 172 18189623739490285471
16945 1 18041856102646668671
17780758 139 17896013539349815744
18219364 16 17561364023750268656
19049666 15 18124896576236546423
204376 136 17131555041527552830
20510252 161 18189072987238605873
20600515 1 18190476020211124121
21033648 29 17989196054423803152
212916 134 17968935275827045493
21304303 282 17897979427464383287
21639500 275 16773795879219818506
22112679 90 16588320383400414087
229495 10 15983434936906579969
23402539 116 18335696187397580695
23557571 272 18266204819065433335
23559900 14 18264507112671356294
27216 239 18201432610062624280
2748010 2 18130241362678793356
4340502 62 18043811983994203005
474 4 16271659948306645738
539174 4 17242159154976437698
6049 1 18056788479552495118
633830 44 15984557654010482492
77492 1 16588322599698347559
81228 2 17974607721234675411
84936 182 17325482208046667501
9981440 41 18128803175388479393

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
7.04
2.58
2.04
7.32
0.47
-0.8
3.19
3.44
-2.16
0.53
0.64
-0.58
1.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
759.375

>  <PUBCHEM_SHAPE_VOLUME>
225.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
