876160
 OpenBabel05082101313D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.7332    2.1338   -0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -0.1161   -0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -1.8312    0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -0.5306    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080    0.8856   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.2433   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    0.7420   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -1.6596   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -1.5159   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -0.6805    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    0.2477    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -0.6603    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    2.7734    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    0.0462    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710    0.4089    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    1.6454   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.6598    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -2.4133   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.6367    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.2073   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    3.3145    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    2.0581    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987    3.4905    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144    0.1385   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692    0.8080    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256   -0.9378    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    0.7467    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    0.0036    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    1.2559    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
876160

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
12
14
5
29
17
22
30
19
24
26
20
15
4
21
10
27
11
23
13
8
16
18
25
6
2
9
3
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.18
11 -0.29
12 0.66
13 0.28
14 0.14
15 0.06
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
3 -0.57
4 0.03
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
000D5E800000000C

>  <PUBCHEM_MMFF94_ENERGY>
60.9099

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 10375576110794749802
108231 29 18263363749274331603
11132069 177 18412269414970255795
12032990 46 18336266829178623126
12251169 10 18409455803949958867
12382932 28 18411423891008700027
12390115 104 18058463019041210272
13140716 1 18266177429853050738
13214271 11 18413387648613890767
13380535 21 18053952744817799140
14787075 74 17969224610715168714
15042514 8 18338232790703864990
15048467 5 17418376891369897522
15209294 21 17917716759845140665
15219456 202 17916868994021341558
15375462 189 17894911840934832651
16945 1 18342442738736482342
19784866 170 18341056233030428931
200 152 14779262008336609674
20510252 161 18271524208959721232
20645477 56 17917702531546877514
21029758 27 18260268585609138540
21061003 4 18339637936261397669
21256008 23 18410295843132821675
21501502 16 18123182403481168322
21637258 2 15430323589608351891
2297311 6 18341342149699454798
23402539 116 18342167890994588366
23493267 7 17750217158622907021
23557571 272 18201730501127013916
23559900 14 18336257926328661878
25 1 10159437396240206047
25610 137 18335138696015055828
2748010 2 18194949966724705221
3312278 4 18334009475971938239
34934 24 18337384951263572575
53655031 270 18409169895960122840
568465 68 17605302690440154907
57426455 19 17894351090062552594
58734987 124 18411697664760876280

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
7.87
2.1
0.79
7.15
1.11
0.01
-0.6
2.13
-1.44
0.16
-0.26
0.06
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
596.79

>  <PUBCHEM_SHAPE_VOLUME>
167.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
