299
 OpenBabel05082101303D

 21 25  0  0  1  0  0  0  0  0999 V2000
   -0.1260    1.6500    2.6212 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -1.6493    2.6213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284    1.6489   -2.6213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -1.6498   -2.6207 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    2.7745   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -2.7759   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    2.7906   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -2.7900   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -0.0009   -1.4553 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -0.0001    1.4540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948    0.0015    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306    0.8044    1.0633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1310   -0.8039    1.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1313    0.8040   -1.0633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1317   -0.8042   -1.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9590    1.1317   -0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9584   -1.1322   -0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2393    1.1838    0.0002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2401   -1.1831    0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9767   -0.0005   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    0.0007    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 20  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12  1  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13  2  1  1  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14  3  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15  4  1  6  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16  5  1  6  0  0  0
 16 20  1  0  0  0  0
 17  6  1  1  0  0  0
 17 20  1  0  0  0  0
 18  7  1  6  0  0  0
 18 21  1  0  0  0  0
 19  8  1  1  0  0  0
 19 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
299

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 -0.29
11 -0.57
12 0.29
13 0.29
14 0.29
15 0.29
16 0.29
17 0.29
18 0.34
19 0.34
2 -0.29
20 0.58
21 0.46
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 acceptor
10 12 13 14 15 16 17 18 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0000012B00000001

>  <PUBCHEM_MMFF94_ENERGY>
64.2491

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18045779245675002241
10948715 1 17912625935246627464
12423570 1 13483909522390903270
13024252 1 15140957310264944408
13140716 1 18266457796511733033
144361 1 18266482986531847148
14817 1 13384809302170239784
16945 1 18410575084763299207
20691752 17 17533195686634028161
22344851 12 13823732522986281144
22344851 341 18269274741017761578
2334 1 17978227493358640659
23419403 2 17839707440704567545
23559900 14 18271818955907648620
2748010 2 18050566248824855445
5845 1 11533311074948418405

>  <PUBCHEM_SHAPE_MULTIPOLES>
445
3.26
3.11
2.44
0.26
0
0
0
0
-0.53
0
0.34
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
922.097

>  <PUBCHEM_SHAPE_VOLUME>
268

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
