47167
 OpenBabel05082101303D

 42 43  0  0  1  0  0  0  0  0999 V2000
    3.8998   -0.8157    1.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -0.3587    0.1248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1313    1.0674   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -1.4253   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    0.7868   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -0.5855   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   -0.4829    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    2.1758    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    1.5355   -1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -2.6267    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -1.9788   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    1.7180   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -1.0362   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    1.2667    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -0.1034    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    2.2753    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -0.5874    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -0.8251   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6002   -0.5305   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -0.3291    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243    0.2425    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740   -1.4670    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    3.1457    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579    1.9738    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    2.3002    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    1.6362   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    0.8524   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    2.5122   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -3.3454    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -3.1691    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773   -2.3256    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -2.4967   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -2.6979   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -1.2017   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    2.7810   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -2.0998   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    2.1959   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    3.3000    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    2.1309    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -0.5725   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -1.8798   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -0.1924   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
47167

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
7
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
12 -0.15
13 -0.15
14 -0.14
15 0.09
16 0.14
17 0.42
18 0.06
3 0.14
35 0.15
36 0.15
4 0.14
5 -0.14
6 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 3 8 9 hydrophobe
3 4 10 11 hydrophobe
5 2 3 4 5 6 rings
6 5 6 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000B83F00000005

>  <PUBCHEM_MMFF94_ENERGY>
74.6581

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18273218603517295158
10967382 1 18050286169591281089
11132069 177 18343293752410034450
11578080 2 16914515925971641819
12251169 10 18412547612913267634
12403814 3 17676774175480869308
12423570 1 14729696440921243639
12553582 1 18409166597963660482
12932764 1 18187363242336098900
13024252 1 16515685529147648775
13140716 1 18411133654135149472
13221675 6 18408325471198997386
13296908 3 18411417315318668280
13581323 91 18409735049231851422
14223421 5 18194681699078592560
14289901 80 15338818894560194530
14790565 3 18051148999058663516
15309172 13 18339083666431470569
15442244 35 18411417302470793704
15536298 74 18270964647936073184
16752209 62 18261375742315533483
16945 1 18343018852616771388
17804303 29 18410583868050657728
17844478 74 18041005080604455089
18186145 218 18409448047007017548
200 152 18130493198413118509
20645476 183 17822587001136269966
21069387 34 15841263770923864332
21339142 149 16629948980587035223
21501502 16 18268989950373842468
21524375 3 18268427932766148909
23184049 29 18337668745279880562
2334 1 18266454489582320908
23366157 5 18041274491609167168
23402539 116 18059559270867527245
23419403 2 16178954724126420605
23493267 7 17604711028113530945
23559900 14 18341896230914973726
23566358 27 17973183986398997308
25 1 17829594081703832717
2748010 2 18339072800143262052
350125 39 18336275582475037521
69090 78 18272645749416664551
7364860 26 18199752608441781216
74978 22 18410289211961850932
81228 2 18192422181329820313
8809292 202 18335426797952542802
90525 40 18412827958297891575
9709674 26 18340484581763416334

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
6.24
2.57
1.25
5.16
0.15
-0.22
-0.44
0.55
-0.89
-0.03
-0.65
-0.25
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
770.914

>  <PUBCHEM_SHAPE_VOLUME>
211

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
