106739
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -0.0915    1.5344   -1.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -0.0422    0.4923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8412   -0.3651    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613   -1.0787   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    1.3913    0.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026   -0.5661   -0.3142 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4121    1.7411    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    0.5244    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -0.6813    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    0.8425   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745   -1.5816   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -1.7187   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -0.1143    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -1.3876   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -1.9799    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    2.1384    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.1234   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    2.2310    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    2.4609   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773    0.8519    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.1146    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    0.1721    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -0.9213    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -1.5405    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.9936   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    1.7724   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437    0.6207   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -2.4902   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -1.8512   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -1.3725   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -2.1925    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -2.4840   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -1.3624   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    2.4601   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  1  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  6  0  0  0
  7  8  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
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106739

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
34 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
4 3 9 10 11 hydrophobe
6 2 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001A0F300000009

>  <PUBCHEM_MMFF94_ENERGY>
60.7349

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10662941187958013961
12524768 44 18336540616015895074
12716758 59 17895750682338628371
12932764 1 18271250507425319230
13024252 1 16082517460943871755
15219456 202 18410288112429117720
15775835 57 17985274207652133289
161256 15 18410009940266342384
16945 1 18270115837300837728
17844478 74 18187376440701969505
17990270 104 18338227258431747952
20201158 50 18268422452065969966
20711985 344 17897153633348123668
20715346 28 18335138721700496129
21061003 4 17916024568980595370
22802520 49 18187928322292625228
23419403 2 12851080008756191468
23552423 10 18340204223114166742
23559900 14 17980189791852006522
241688 4 18409164402712801680
2748010 2 18409441492506778020
29004967 10 18334296504177806584
369184 2 17775565364235282475
5084963 1 18127403681943974275
63268167 104 18343581871347724322

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.1
1.91
1.07
0.36
0.1
0.06
-1.41
0.44
0.65
-0.27
-0.52
0.08
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.582

>  <PUBCHEM_SHAPE_VOLUME>
145

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
