61464
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.9365    1.1327   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    1.2628    1.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -0.2933   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -0.8887   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -0.7206   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -0.7115    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -0.5518   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -1.3880    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    0.5859   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -1.0774    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    0.8966   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165    0.0649    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782    1.6885    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -1.9818   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -0.5439   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -0.2727   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.3686   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -1.8086   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -0.6433    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.1095    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -1.7610    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -2.2831    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    1.2149   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -1.7258    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    1.7791   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    0.3052    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    2.6937   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61464

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
12
9
2
6
8
7
10
5
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.66
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
3 0.28
4 0.14
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 7 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000F0180000000C

>  <PUBCHEM_MMFF94_ENERGY>
61.5462

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18412825755079759056
10219947 1 17847063272415897286
10353120 184 18200324225137682324
12423570 1 13170175127750146986
124424 183 18336540525816456566
12491281 212 16660937573069706204
12932764 1 17894908533762353159
15219456 202 18337955691728428220
15310529 11 17023182682588841526
15775835 57 17749392516311906643
16945 1 18334285444663399479
17844478 74 18260557752819268689
17990270 104 18340768251083124406
20201158 50 18341051834978727655
20711983 138 18199750254335265098
21501502 16 18268147741747049159
23236772 104 15357701881242995653
23552423 10 17677615430935847383
23559900 14 18337387124991953386
241688 4 17479463335126685042
2748010 2 18339072808437674180
369184 2 18113893871099604087
5084963 1 17561078150547796127
528886 8 18060701693070393606
63268167 104 17561359616734008097

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.44
1.51
1.15
0.17
0.26
0.12
-0.65
-0.15
-0.09
0.22
0.23
-0.03
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
533.408

>  <PUBCHEM_SHAPE_VOLUME>
143.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
