5734
 OpenBabel05082101303D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.0188    0.2314    0.0870 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -1.7870    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -0.7029    1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    1.2285   -0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -1.1886    0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -0.6385   -1.3727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    1.0707    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    0.1266    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    0.4235    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -0.8231    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    1.5697    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -1.0302   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    1.3983   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    0.1214   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    1.7284   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    1.6937    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    2.5663    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -2.0229   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    2.2734   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    0.0215   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -0.1097   -2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -1.4646   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  5  8  2  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5734

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.33
10 0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
17 0.15
18 0.15
19 0.15
2 -0.02
20 0.15
21 0.42
22 0.42
3 -0.65
4 -0.65
5 -0.41
6 -0.98
7 0.29
8 0.11

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 2 5 8 9 10 rings
6 9 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000166600000009

>  <PUBCHEM_MMFF94_ENERGY>
20.5657

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.567

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409169900471439372
10608611 8 18335138695772800397
11132069 177 18273207603947651544
11401426 45 18272362066737073384
11471102 20 18411134706159446132
11543360 7 15482386564310297632
12032990 46 18337681827887453154
12932764 1 17846778537501019065
13296908 3 18040438810446005371
13380535 76 18411135874733578330
13581323 91 14634592674705524345
13922767 16 18411979148475214672
14144814 61 18410575089211331944
14325111 11 18410575101869510280
14897335 6 18341326807765114728
14911166 2 18411992338752089662
15219456 202 18333456447403435971
15309172 13 18272094898106703515
15442244 35 18052258393030628008
15775835 57 18272933829831621269
16945 1 18410854382524010610
17844478 74 18113341911751293333
18175812 5 18113059341536641373
18186145 218 18409727352766423852
19422 9 17917710218784067511
200 152 18130781257289850549
20201158 50 18335703801957696275
20279233 1 18113340799597226979
20645477 70 18341891831744947087
21501502 16 18267300014097907750
22854114 111 18409165519657596940
23402539 116 18201993335623815404
23402655 69 18343300340462962540
23559900 14 17989203777112344616
25 1 18408039598223111942
2748010 2 18122350348283539702
5104073 3 18409450288584041816
528886 8 18411415129185505056
57812782 119 18113616789589600592
633830 44 18409732850361440620
7364860 26 18269557131007557710
77492 1 17775566437729166965

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.39
6.78
1.57
0.78
2.23
0.01
0.05
1.22
0.1
-0.52
-0.01
0.55
-0.11
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
559.514

>  <PUBCHEM_SHAPE_VOLUME>
150

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
