439368
 OpenBabel05082101313D

 19 19  0  0  1  0  0  0  0  0999 V2000
    0.9139   -1.1406    0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    1.9103    0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.0302   -0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -0.1145   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    0.7445   -0.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4682   -0.9465    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    0.6829    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -1.0298   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -0.1364   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    1.0061   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -0.4398    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -1.9231    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    0.0141    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    1.2967    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056    1.3504   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -1.7153   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -0.4390   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   -1.6384   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    1.6623    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439368

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
19 0.4
2 -0.68
3 -0.57
5 0.34
6 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 donor
1 3 acceptor
3 4 7 8 hydrophobe
5 1 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0006B44800000001

>  <PUBCHEM_MMFF94_ENERGY>
18.4468

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14303798700146027567
13024252 1 17822588152245274070
137420 1 13392695124245437483
16945 1 18260840254161346233
18185500 45 18338222791560310431
21040471 1 18040720263826573114
24536 1 17826511364156998037
29004967 10 18336555961960404498
369184 2 18334012800440071234
5084963 1 17241321533206105455

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.45
1.39
1.04
0.38
0.38
-0.06
0.08
-0.29
-0.11
0.11
-0.26
-0.33
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
339.841

>  <PUBCHEM_SHAPE_VOLUME>
101

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
