902491
  -OEChem-04252410543D

 25 27  0     0  0  0  0  0  0999 V2000
    2.3241    3.5613   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -2.2278   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -2.3099   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -2.9032   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -0.1837   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951   -0.8832   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -0.9703   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    1.2212    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -0.3254    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.0489   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270    0.0474    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    1.8452    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    1.0696    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830    0.6546   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    0.6530    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115    0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    1.8347    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -0.9125    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -0.1801   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -0.1829    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    1.5327    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    0.8911   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    0.8883    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    1.4282    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
902491

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.31
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.31
6 0.31
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
6 2 3 4 5 6 8 rings
6 5 8 9 10 13 14 rings
6 7 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000DC55B00000001

> <PUBCHEM_MMFF94_ENERGY>
56.8324

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17908712726319055932
10608611 8 18260546684868057477
10967382 1 18410856525570260004
10980938 120 18410855425773717670
11471102 20 18410009897084489508
11640471 11 17632027342576118769
11725454 13 16953336258359049349
12236239 1 17703786977673938829
12654215 9 18261387793967178068
13134695 92 18191578658079135038
13140716 1 18265050404728028304
13583140 156 17169247420734688936
14790565 3 18337969934552963348
15219456 202 18113903710975135211
15309172 13 18408324410310212281
15342168 16 18263934400489671717
15775835 57 18273495671831179773
16945 1 18410855425974333638
1741750 31 18052820535752178952
1813 80 17554903069924342038
18186145 218 18342744026291775876
18219364 16 18335424598929144321
19049666 15 17606396549700869693
20510252 161 17692251158993614346
20645476 183 17989197136749916623
21041028 32 17905612103222597160
21524375 3 18263360446439309930
21639500 275 18410565176410930061
22094290 62 18410855503463236008
2255824 54 18341613698299992398
22854114 111 18411421695969084337
22892500 29 18335695005748753221
2334 1 18050286174239682740
23558518 356 17829326135926487826
23598291 2 17844806988851507983
238 59 17902468745613429477
25 1 18409167701374272430
2748010 2 18193847161252684326
3060560 45 18341328916399086638
350125 39 18121226638551548786
474 4 18413106186342785809
6333272 397 18339363066886151795
633830 44 18130240314522345069
7364860 26 18339924805463779094
74978 22 18340488988341787692
77492 1 17703784765697326535
81228 2 17398672788344110858
8272917 22 18269561542160010135
84936 182 18130498729767149657
9981440 41 16982341559783724984

> <PUBCHEM_SHAPE_MULTIPOLES>
336.78
6.47
2.89
0.96
3.34
0.25
0
3.28
0
-2.94
0
1.01
0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.053

> <PUBCHEM_SHAPE_VOLUME>
182

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$