13410
  -OEChem-05191323223D

 18 18  0     0  0  0  0  0  0999 V2000
   -4.0652    0.0005   -0.4853 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -0.0007    0.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -0.0002   -1.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -0.0005    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -1.2083    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    1.2077    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -1.2079    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081    1.2080    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    0.0002   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    0.0006   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.0004    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -2.1530    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751    2.1522    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -2.1567   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    2.1570   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430    0.8958    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851    0.0074   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -0.9016    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13410

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
15
13
10
9
3
4
7
16
2
8
5
12
11
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 0.66
11 0.06
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.23
3 -0.57
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 4 5 6 7 8 9 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>
0000346200000001

> <PUBCHEM_MMFF94_ENERGY>
28.1901

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16128657452833368851
11206711 2 18337943511808007349
11769659 78 15410885271832441701
12032990 46 18341333396361179819
12897270 3 18411702084097380086
13024252 1 17676491657111643307
14325111 11 18337670815221917776
14911166 2 18410847777038272437
14993402 34 17967533471452401429
15310529 11 15051734161942199833
15775835 57 17240490233832972724
16945 1 18410576184554489035
20201158 50 17846501434911766062
20279233 1 17846784018048113318
20645476 183 17749107820126068067
20653085 51 16298676069712999822
21119208 17 17748825211187846238
21293036 1 18410007745606548021
23235685 24 18335696135551777555
23402539 116 18343008982808422564
23402655 69 18194660607370103701
23552423 10 18045497513290781243
23559900 14 18412542137726647080
2748010 2 18049995890474848275
29004967 10 16415482644745831970
369184 2 18413673504377842626

> <PUBCHEM_SHAPE_MULTIPOLES>
216.51
6
1.16
0.88
1.1
0
0.18
0
1.16
-0.54
-0.12
0.33
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.278

> <PUBCHEM_SHAPE_VOLUME>
127.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$