569214
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -0.8617   -0.2456   -0.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    0.7361   -1.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.7282   -0.5763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0505   -0.5564    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    0.2487   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    0.0611   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    2.0742    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810    0.3157    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501   -1.9794    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -0.5450   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.6117    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -0.9877   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.1690    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -0.6307    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.8364   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -0.5745    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    2.7958   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    1.9828    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    2.5272   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -0.0732    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9096    0.3588   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    1.3423    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721   -2.4337    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -2.6071    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104   -1.9945   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -0.8304   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    1.2133    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -1.6112   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    0.4424    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -0.9767    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  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 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
569214

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
46
6
49
4
38
44
30
17
3
42
45
22
5
29
48
18
35
9
20
13
37
32
26
1
47
10
31
12
2
15
41
34
11
39
25
28
23
14
40
43
36
19
27
33
16
21
24
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 0.42
30 0.15
4 0.06
5 -0.14
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 8 9 hydrophobe
6 5 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0008AF7E00000006

>  <PUBCHEM_MMFF94_ENERGY>
33.171

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 13614256866423978420
10618630 7 18410015420554843876
10751810 167 17022904519058290029
10799339 124 17203333277606707723
11543360 7 13840270324713983875
12032990 46 18410294713614406134
12251169 10 16845573114740476116
12346177 29 18410285939587213655
12932764 1 17603301574644953045
13296908 3 18408598175725765564
13675066 3 17775573026525458329
13705890 14 14418132937241950352
14123260 362 12391521905445423347
14252887 29 18271812328097935842
14350558 41 17458341905957403842
14445660 50 16630802231448022788
14576447 43 15647055975706194058
15239191 94 17748828544256749227
15375462 189 17822009813302731803
15501101 241 17775279474238186040
15653759 3 18410575071778183545
15885798 251 18408611353102414585
16752209 62 17385987486924769507
17844478 74 18059571356778968688
18186145 218 11963386319436985484
18915474 69 16950569921115571946
19107657 162 18413107260058131974
19422 9 15719390599002328473
200 152 16008749087433257472
20279233 1 18412255125724871039
20281407 28 18410859841205858766
20281475 54 18409171008430622542
20361792 2 17676486180938657277
21061003 4 18413103974577065997
21065199 12 17775570857435391051
21501925 9 18270115846091160871
21524375 3 11383837038923880845
21713013 43 13984949571150837475
22169311 14 18060706095554264499
22485316 2 18260829306163108242
23048698 100 15698001820750519835
23402539 116 14129330763752159542
23402655 69 13479126882896278262
23559900 14 18263637382300077678
25 1 11530753765610867028
26918003 58 18060419105565356202
3082319 5 15647050451913943047
42 15 17989212538043729627
4990 188 12107783012512066776
5281201 14 11818990764438878994
53428517 58 13840273605995034464
57096353 35 15864079766829674294
5902787 121 18260830452940377897
81228 2 18196653990742147944

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.04
1.48
1.19
2.04
0.07
0
-2.7
-2.01
0.68
0.01
-0.29
0.05
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
561.451

>  <PUBCHEM_SHAPE_VOLUME>
162.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
