54935
  -OEChem-10171907123D

 21 23  0     0  0  0  0  0  0999 V2000
    1.0942    3.3169    0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -3.1680    0.0021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -2.5328   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    1.8391    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -1.5717    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.4814   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.6407   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238   -0.8907   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    1.3467   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.7310   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -1.4698   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -0.9285    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    0.7935   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    1.4776    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   -0.5904   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    0.1704    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    2.4245   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991    2.3044    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897   -0.9942   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    0.0174    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54935

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 0.18
12 0.18
13 0.18
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
5 5 6 7 8 9 rings
6 6 8 10 12 14 16 rings
6 7 9 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000D69700000001

> <PUBCHEM_MMFF94_ENERGY>
33.2428

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16537358785001958755
10608611 8 18338795727334027809
10616163 171 18339927146179127774
10693767 8 17696732386780516695
10967382 1 18338797814603399812
11132069 177 18410287004200954856
11471102 20 18338513036902593565
11680986 33 18411981368709400186
116883 192 18054513495953667422
12500047 106 18410569595969363149
12507560 14 18196931076229808591
12553582 1 18120646938474281482
13140716 1 18337666430350738490
13380535 21 18409737291162458486
13380535 76 18341894056928129935
14178342 30 18267005327711981280
14223421 5 18194120947990021819
14648413 74 18337673121677449544
14790565 3 18050864216724773004
15099037 51 18265895748570216831
15196674 1 18410575071799289029
15375462 6 18050287269187337479
15442244 35 18411418367300799746
15536298 74 18342738503364623330
16945 1 18266459999851145414
17492 89 18338796818129815547
17804303 29 18338241466030757750
18186145 218 18336542716334037197
193761 8 18266741466142891495
19591789 44 18049725109587169237
20510252 161 17838059560659023417
20511035 2 18130778001366952126
20739085 24 17977412459054064385
21267235 1 18410583906568499174
21501502 16 18337389451851007734
22094290 62 18410855425916291929
221490 88 18265059200779099050
2334 1 18410856572851888486
23366157 5 18113616833114175996
23402539 116 18055903317021019327
23463225 33 18410292476163174742
23558518 356 18043811111361013233
23559900 14 18342454816817430378
2748010 2 18411981347519393790
3084891 72 18050562937405278027
335352 9 18266458698370605599
34934 24 18410849945907163930
350125 39 18194126445574833273
5104073 3 18410575080431461603
69090 78 18410570665721999575
7364860 26 18340768260095279496
74978 22 18410855477487450511
7832392 63 18411417323613249212
8809292 202 18335707108855992131
9709674 26 18412266176649824023
9981440 41 17832980920893318104

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
6.63
3.45
0.62
1.61
0.3
0
-0.16
0
-0.01
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.502

> <PUBCHEM_SHAPE_VOLUME>
199.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$