156605
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -4.1813   -1.8496   -0.2035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -0.2944   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.1842   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    0.7855   -0.0474 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5066    0.2327   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    1.6556    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.0333    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    1.0515   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364   -0.9608   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.9590   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -0.9828    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    0.4508   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -1.4909    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.7741   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -0.9097   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.9844    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    1.4252   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    2.1466    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754    2.5021    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    1.0823    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    2.0962    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    1.0241    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    0.6129    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    0.5033   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.3499   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    1.9719   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050    1.9148   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -1.5616    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    1.0093   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -2.4417    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -1.1689   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  6  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
156605

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
11
7
9
5
10
4
6
8
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
27 0.15
28 0.15
29 0.15
3 0.2
30 0.15
31 0.15
4 0.14
5 -0.14
9 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
3 3 7 8 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>
000263BD0000000B

>  <PUBCHEM_MMFF94_ENERGY>
50.6404

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17822292417739783476
11769659 78 18334572421556558746
11806522 49 18408322181754974626
12032990 46 18130792265074752382
12707595 3 17917705829216785849
12916754 54 18335139804016378487
12932764 1 18259989249199021941
13103583 49 17841463563566835795
13296908 3 18059849580001076336
13705890 14 18259982678331335364
13760787 19 18408891706686154149
14144814 61 18272089374815437296
14252887 29 17418382410724775422
14576447 43 18335420196877991598
15239191 94 18341611551017051255
15375462 189 18411427210606736155
18186145 218 18334580109764231468
18915474 69 18408886273558150342
190213 19 18272367555657688022
19422 9 18412268324053850342
200 152 18408321085842033850
20279233 1 16081089289897191298
20281475 54 18340487768444481682
20361792 2 17703498956750740525
20645477 70 17968651610353846650
20871999 31 18113328713749127813
22485316 2 18408882927741339597
22646028 28 18342175557252754982
22959321 105 18334856095593539292
23402539 116 18130508544368235604
23402655 69 17968376741189500116
23559900 14 18269262483740294090
2871803 45 18041272253366781515
3082319 5 18040713666857007381
3312278 4 18341331098041772225
465052 167 17986679366844804319
57096353 35 18334585671746854228
58051976 100 18333731304083443975
581208 293 18113337518458445006
633830 44 15864075316979571108
77492 1 18339933623300663192
81228 2 17273708541524187153
93112 12 18041272184420107541

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
7.87
1.63
1.06
0.17
0.27
-0.05
2.75
1.12
-0.61
-0.2
-0.38
-0.39
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
575.29

>  <PUBCHEM_SHAPE_VOLUME>
164.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
