62007
  -OEChem-09042108523D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.6877   -2.3684   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    0.4118    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    1.5519   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -1.0397   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -0.8161   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -0.1846   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -2.0953   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    0.2294   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    0.2278    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    0.4671   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -3.0059    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    1.0557   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    1.0542    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    1.4682    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    1.6590    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    1.3848    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -2.3343    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -0.0834   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -0.0861    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -4.0851    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008    1.3783   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    1.3755    2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    2.2296   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    2.2303    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000    2.1116    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203    2.3183    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336    0.7977    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.7970   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62007

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
12
2
25
24
23
8
13
5
17
9
6
26
7
14
16
19
10
20
15
18
3
4
21
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.28
10 0.81
11 -0.01
12 -0.15
13 -0.15
14 -0.15
15 0.28
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.15
25 0.15
3 -0.57
4 0.09
5 -0.09
6 0.05
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
5 1 4 5 7 11 rings
6 6 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000F23700000001

> <PUBCHEM_MMFF94_ENERGY>
28.7281

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18263373486033835024
11543360 7 15626220260372128360
11725454 13 16807820258151892533
12500047 106 18268988860037731280
13140716 1 18336267842738482514
13583140 156 16733532918794183472
14123255 52 18411419518383975904
15219456 202 18042129773757206897
15309172 13 18335422386904974636
15342168 16 18408893923185126389
15534591 1 17846510235278526697
15775835 57 18201436952548866973
16945 1 18122624946770105351
1741750 31 18340485677074801546
1813 80 17267795265053477238
18186145 218 18341903982644971884
18219364 16 18337116747298099817
19049666 15 17317887949989310389
19784866 34 18341896277125671568
204376 136 18409168830929624136
20510252 161 17909265020326688850
20645477 56 18268156546714959448
21499 59 18412259528002948295
21524375 3 18335983172268712346
21639500 275 18339069372843489535
2255824 54 18126281935329178759
23175994 123 17686907115939945007
23402539 116 18055066820595786839
23598291 2 17844517821688519189
23622692 88 10954008222995756463
25 1 18341612603157197764
27216 239 18114465677070134377
2748010 2 18337688463248279422
283562 15 18049998102135923842
305870 269 18410012117603790986
3071541 12 18268433425760334110
3091708 16 9263902775908088962
350125 39 18121507013816314537
474 4 18340765940385529067
63268167 104 18270676459592909737
633830 44 18130236968885116372
77492 1 17559383661775111535
81228 2 17616808177164791914
84936 182 18130216056489041856

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
7.26
2.61
0.98
5.05
2.08
0
-6.72
0
1.39
0
-1.04
-0.23
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.407

> <PUBCHEM_SHAPE_VOLUME>
174.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$