485424
  -OEChem-05191313013D

 20 20  0     0  0  0  0  0  0999 V2000
   -0.6568    2.5006    0.1268 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9816   -0.1776   -0.4060 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -0.4049   -0.6386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -0.2086    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -0.2620    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    0.9993    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -1.4067    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    1.0092   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -1.3968    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -0.1888   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330   -0.4639   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.1192    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    0.6117    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -2.3566    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    0.3951   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    1.9504   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -2.3380    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842    0.4499    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -1.3254    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -0.5756   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  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 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
485424

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
8
3
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 0.18
11 0.27
14 0.15
15 0.36
16 0.15
17 0.15
2 -0.18
3 -0.9
4 -0.14
5 0.41
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 cation
1 3 donor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0007683000000001

> <PUBCHEM_MMFF94_ENERGY>
21.819

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341334469501526115
11062470 55 17240202140237993870
11206711 2 18336274439966075980
11401426 45 18411412930009359466
12032990 46 18410582815604549610
12251169 10 10231752297225638581
12897270 3 18409167705489904582
14576447 43 18271231829050925455
14911166 2 18408327709066797814
14993402 34 18272932743168030775
15757776 16 18411974767392418271
161256 15 18342729728388092424
16945 1 18336276686334016482
193761 8 17905328420801637802
20201158 50 18260548922229540011
21293036 1 18334859432777846998
21501502 16 18120375354722116994
221490 88 18048880998517087259
23402539 116 18413100658920147678
23402655 69 18336536137082371957
23552423 10 17973167231715855154
2748010 2 18050017884891666202
353137 74 18188487969490159353
5084963 1 18202568354345407856
528886 8 18410571811914064211
68250623 7 18050570634086944746

> <PUBCHEM_SHAPE_MULTIPOLES>
225.13
5.62
1.83
0.73
1.52
1.15
0
-1.53
1.42
0.14
-0.14
0.13
-0.04
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.703

> <PUBCHEM_SHAPE_VOLUME>
137.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$