94711
  -OEChem-06302402193D

 19 20  0     0  0  0  0  0  0999 V2000
   -4.0187    0.3375   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    1.8817    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -2.0299    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137   -0.4946   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    0.8412    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -0.7217   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -1.5565   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    1.0663    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.3484   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -1.3025    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    0.0107    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    1.6194   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -2.5978   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    2.0923    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    0.2064   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -2.1358   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    2.4947    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -2.8530   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -2.1476   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94711

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 0.18
12 0.16
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.4
2 -0.62
3 -0.9
5 0.31
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 2 4 5 6 9 12 rings
6 4 5 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000171F700000001

> <PUBCHEM_MMFF94_ENERGY>
45.6058

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334853862073440914
10967382 1 18410575089100477509
11471102 20 18410006611882901021
12032990 46 18338241436177125987
12423570 1 17895469344695720541
12524768 44 18408885143897121495
13380535 21 18264220256037085779
13380535 76 18337667632582716018
13897977 150 18338513153040660373
14325111 11 18410856585926674945
14897335 6 18341044224470524933
15775835 57 18337677511097148165
161256 15 18335419028340750132
16945 1 18410856598336829668
17844478 74 17967257498766789541
18186145 218 18341615884865652957
193761 8 14447688239214320359
20201158 50 18410009948603088906
20645477 70 18411132507721954615
20871998 22 18126287428797890270
21040471 1 17834114530355646304
21501502 16 18338230604169209839
2334 1 17762056940232949000
23402655 69 18341885291269222213
23463225 33 18338234864634297171
23552423 10 18263645219882124342
23559900 14 17477482007460231046
241688 4 18050570638450250280
2748010 2 18193832643999564332
5084963 1 18201716193910202387
528886 8 18411414054995346609
53812653 166 18342453798293178360
63268167 104 18411422808307546481
7364860 26 18343582936953300626

> <PUBCHEM_SHAPE_MULTIPOLES>
238.86
4.79
1.93
0.61
3
0.21
0
-0.36
0
-0.93
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.444

> <PUBCHEM_SHAPE_VOLUME>
132.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
