67116
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.9946    0.8657   -0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -1.6632    0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292    0.3620    0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    0.5492   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -0.7203    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926   -1.0324    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    1.5066   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -0.0749    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360    1.1945   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    1.4191    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    0.5081    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -0.3995    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -2.5148   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -2.0243    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    2.4973   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    1.9545   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    2.4016    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    1.5624    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    0.9436    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613   -0.4707    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    0.3355   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.4255    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -1.9287   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -3.0962   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -3.2055   -0.4563 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 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67116

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
13
6
10
14
8
12
15
1
2
5
9
7
11
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.28
12 0.42
13 0.28
14 0.15
15 0.15
16 0.15
2 -0.36
22 0.06
3 -0.57
4 0.08
5 0.08
6 -0.15
7 -0.15
8 0.09
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 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>
0001062C00000006

>  <PUBCHEM_MMFF94_ENERGY>
49.2723

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260547874136213409
11132069 177 18337103570232648208
12119455 92 17846776329909005956
12251169 10 18187639249914660352
12346645 6 18342176648227143871
12382932 28 18335425711483760811
13380535 76 18336546105105736995
13380536 53 17967812751642853580
14115302 16 14707215435016134025
14252887 29 18334588931838184339
14897335 6 18341610442983950143
15219456 202 18337103458589885253
15536298 74 18342179916697178079
15775835 57 18271241733155293304
161256 15 18264495000625931566
16945 1 18336839674805077821
17846911 113 18411132575760890793
193761 8 18048595919624679589
20588541 1 18335707169143464929
20645476 183 17170694438514225606
20645477 70 18339358566325207479
20871998 184 18050572038710029606
20871998 22 18264212404752648071
21501502 16 18194127321568605632
23402539 116 18187914119204997141
23402655 69 18336812119191784029
23463225 33 18114459045803964576
2748010 2 18189054183808643005
4663303 62 18200592471884283134
53812653 166 18341893034398995897
581208 293 18411419531141913557
7364860 26 18272373010234869214
84936 31 17417525792483068038

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.75
1.99
0.82
1.71
1.09
-0.02
-1.24
1.55
-1.25
-0.42
-0.26
0.02
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
511.48

>  <PUBCHEM_SHAPE_VOLUME>
145.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
