10752263
  -OEChem-04262400333D

 17 17  0     0  0  0  0  0  0999 V2000
    0.3868   -2.5218   -0.2123 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    0.2394   -0.2948 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    0.3418   -0.8378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -0.4668    1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    0.1710    0.2009 C   2  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -1.0112   -0.0658 C   2  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    1.3747    0.3139 C   2  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -0.9900   -0.2191 C   2  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    1.3961    0.1604 C   2  0  0  0  0  0  0  0  0  0  0  0
    1.7006    0.1989    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.2137   -0.1060 C   2  0  0  0  0  0  0  0  0  0  0  0
    2.5487    1.0543   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    2.3045    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -1.9112   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    2.3410    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607    1.1350   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770    2.0491   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  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 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  ISO  6   5  14   6  14   7  14   8  14   9  14  11  14
M  END
> <PUBCHEM_COMPOUND_CID>
10752263

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 0.42
11 0.18
12 0.35
13 0.15
14 0.15
15 0.15
2 -0.18
3 -0.29
4 -0.57
5 0.09
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00A4110700000001

> <PUBCHEM_MMFF94_ENERGY>
30.0955

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18269840972616236808
13380535 76 18409168796448878331
13538477 17 18188482588012208130
14911166 2 18342455967425677645
14993402 34 18334858337418846309
15310529 11 17168132442903078473
15775835 57 18040436611544264036
16945 1 18343292665751699041
18186145 218 18343292699990462333
19026448 4 15410606008827224017
193761 8 17836365947832800761
20201158 50 17632590348437701486
20645476 183 18041562549868578326
20645477 56 18339081617985615588
20871999 31 18197499742895705054
21501502 16 18054228735205623321
23235685 24 18410852166067684853
23402539 116 18343579668282891204
23402655 69 18269819940858188813
23463225 33 18263635191170547986
23552423 10 18194120703293092835
23559900 14 18202003270473975524
2748010 2 18052525866667122185
3071541 37 18337110060197439711
366044 4 18410294730715218966
369184 2 16660638549046566969
449060 62 18342460288378808147
4990 188 17775571931129553973
5084963 1 17988928859622137080
528886 8 18411696608130154819
53812653 8 18410012117561644865
57177213 63 18338240345012449931
81539 233 18187641362901510751

> <PUBCHEM_SHAPE_MULTIPOLES>
246.69
6.04
1.82
0.85
0.62
1.08
-0.07
-1.61
1.55
-0.03
0.06
0.47
0
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.252

> <PUBCHEM_SHAPE_VOLUME>
151

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$