91631
  -OEChem-10171906513D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.2992    2.6053   -0.0031 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536    2.5143   -0.0022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -2.9444    0.0025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311   -0.2697    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -0.1353   -2.6983 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0014   -0.1284    2.6986 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -0.1043   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -0.1142    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.0801   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -1.3349    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -0.1171    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -0.1205   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    1.0341   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -1.3806    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -0.1961    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408   -0.1299   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406   -0.1259    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382   -0.1325    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -2.2611    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -0.1117    2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -0.1175   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260   -0.1390    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  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 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91631

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 0.18
15 0.18
16 0.18
17 0.18
18 -0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 9 10 13 14 15 rings
6 8 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000165EF00000001

> <PUBCHEM_MMFF94_ENERGY>
50.4682

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17894341164303337307
10498660 4 18338804407399896132
11132069 177 18343014489236090217
12173636 292 18194397789119396845
12236239 1 17676487241869451562
12553582 1 18264777734492861619
12788726 201 18187374211714559457
13009979 54 17822565007025193058
13083527 12 17552049107105211743
13134695 92 15213287609357531534
13140716 1 18266458905315012819
13296908 3 17775290473353941190
13538477 17 18186518799909554158
13544592 145 17703801292357149951
13583140 156 17982974979010282706
14178342 30 18337660953919315386
14386348 63 17846785113132911550
15219456 202 17418087715696192360
15342168 16 16127511852286275008
15375358 24 17917416614661561208
15669948 3 18261116274555925887
15842332 3 17676488345665627122
16752209 62 18408605838274404287
16945 1 18410575098233776515
17804303 29 18340771533081710353
18186145 218 17703232806169583441
19049666 15 17631176286063344546
200 152 16515674537761868515
20279233 1 17846778516010488190
20510252 161 18272651195614778129
20600515 1 18341321258393581721
20715346 28 17704352190769260990
20871999 31 18338816562167347861
21065201 7 18342460330938539270
21639500 275 15936698163447820614
22112679 90 17967811630835906108
2255824 54 16515404050102954530
22943178 12 17703792526465957646
23048698 100 16877665660073934302
23184049 29 18265892647856965081
2334 1 17906171008102848011
23366157 5 17681549556766016189
23402539 116 18341595024452037607
23419403 2 17686856856127022765
23557571 272 18202002118605205704
23559900 14 18272092635244280446
23598291 2 17458912517842350284
2748010 2 17989770003181417814
2838139 119 15122406312085942267
312423 11 17531251634212327370
350125 39 17617666457844127705
474 4 16589168180455010044
495365 180 17201906051431901758
573450 72 18187636994645185011
5902787 121 18264765635247598875
6049 1 17703801331217278306
7615 1 17676480661979502276
77492 1 17676206866367438918
81228 2 18270974448613671089
88987 49 18410009910122359180
90316 7 18115012001142154520

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
8.86
2.24
1.8
0.03
0.3
0
-1.18
0
-3.59
0
4.21
-0.16
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.714

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$