5144
 OpenBabel05082101303D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.7243    1.7420   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312   -0.2689    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.6615   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    0.6233   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -0.5249    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    0.5884   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.7541   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -1.8347    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -1.7715    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    1.1692    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    0.5894   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560    1.1034    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    1.5299   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.3612   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -1.2714    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -2.8042    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -2.6737    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    1.5842    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    1.4517   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280    1.1430   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288    2.0623    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969    0.5831    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5144

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.56
11 -0.29
12 -0.3
13 0.15
16 0.15
17 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
3 -0.14
4 0.08
5 0.08
6 -0.15
7 0.28
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0000141800000004

>  <PUBCHEM_MMFF94_ENERGY>
29.153

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18186519895295143293
10465860 228 18270126690899453177
10608611 8 18334854979281967381
10980938 120 18410291367987817803
11471102 20 18337667512666295861
11543360 7 15841260566620103501
12346645 44 18411699898149079929
12491281 212 18411142462996807961
12932764 1 17531238440152064639
13380535 21 18336555970740502911
13380535 76 18409727378584063891
14325111 11 18410572924500270397
14897335 6 18412820283671277471
15442244 35 18052821338747026329
15775835 57 18342178869068081633
16945 1 18335691715703557846
17844478 74 17677053447661466541
18186145 218 18412544301498874093
193761 8 17617655454190403054
20645477 70 18265888061106466231
20871998 22 17837208177982468662
21040471 1 18193273216109151694
21501502 16 18337103574538437743
21524375 3 18337666520360292119
23402655 69 18269824360104995861
23559900 14 18270971249860132644
25 1 18410012126130324591
2748010 2 18265618877793211638
528886 8 18410568500483567010
53812653 166 18412539920695477176
63268167 104 18412546474920975019
7364860 26 18199468770610572206

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.61
1.8
0.65
3.55
0.34
0.01
-2.56
0.48
-0.47
0.06
0.17
-0.02
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
504.845

>  <PUBCHEM_SHAPE_VOLUME>
130.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
