6327657
 OpenBabel05082101102D

 37 38  0  0  0  0  0  0  0  0999 V2000
    3.4749   -0.0442    0.0000 Sn  0  0  0  0  0  3  0  0  0  0  0  0
    2.4749   -0.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749   -0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    1.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749    0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    0.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -1.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -1.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867    0.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -1.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649    1.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499    1.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -2.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -1.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    2.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -2.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849    1.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    2.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -3.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -0.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    3.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 11 28  1  0  0  0  0
 12 18  2  0  0  0  0
 12 29  1  0  0  0  0
 13 19  2  0  0  0  0
 13 30  1  0  0  0  0
 14 20  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  RAD  1   1   2
M  END
>  <PUBCHEM_COMPOUND_CID>
6327657

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
207

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAACAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGAAACAAACACAEAAwAIAAAACAACBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;

>  <PUBCHEM_IUPAC_INCHIKEY>
NRHFWOJROOQKBK-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
369.030142

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H17OSn

>  <PUBCHEM_MOLECULAR_WEIGHT>
368

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O

>  <PUBCHEM_CACTVS_TPSA>
1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.030142

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  2  6

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  17  8
12  18  8
13  19  8
14  20  8
15  18  8
16  19  8
17  20  8
3  6  8
3  9  8
4  10  8
4  7  8
5  11  8
5  8  8
6  12  8
7  13  8
8  14  8
9  15  8

$$$$
