46835217
 OpenBabel05082101323D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -0.9741    1.3821   -0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -1.1776    0.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    0.1018    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301    0.6156   -0.8612 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6171    0.4184   -0.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0071   -0.8950   -0.6814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2871    1.1709    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -1.0936    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -1.6381   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    0.9413    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    1.3283    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098   -1.2262    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    0.0720    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234    0.7594   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    0.6014   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -1.2722   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    2.2409   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    1.1028    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -1.3182    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -1.6184   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -1.5597   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -2.7032   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    0.4294    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161    2.0135    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    0.7863    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    2.1832    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840    1.4118    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -1.4640    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -2.0269    0.0447 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  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  6  0  0  0
  6  9  1  0  0  0  0
  6 16  1  6  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
46835217

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
11 0.34
12 0.34
13 0.45
2 -0.56
3 -0.57
4 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings
7 1 2 4 6 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
02CAA61100000003

>  <PUBCHEM_MMFF94_ENERGY>
33.3868

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18187368726687537085
11132069 177 18410571820551322000
12119455 92 18201709661365191334
12251169 10 18261388983662705936
12382932 28 18335986466482021010
12423570 1 13947853495853839062
12696612 119 18335424586270991788
13380535 76 18411699910881189362
13380536 53 18259703406340629412
15219456 202 18339640036241760772
15775835 57 17632573885464169056
16945 1 18337401512098069405
17846911 113 18412819209402114841
20201158 50 18411422799617397939
20528008 55 18410008836322493353
20653085 51 14692285218177949888
21501502 16 18267593411550267732
21501925 9 18188777270266607019
23388829 49 17835800072779999183
23402539 116 18336535106195340119
23532345 42 18187090584769036867
2748010 2 18191590748338207357
5084963 1 18262526883365223725
53812653 166 18272366512160178208
57812782 119 18408602556750591633

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.04
1.68
0.95
0.27
0.21
-0.03
-0.94
1.42
-0.3
-0.07
-0.14
0.01
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
508.852

>  <PUBCHEM_SHAPE_VOLUME>
143.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
