41510
  -OEChem-03232318003D

 21 23  0     0  0  0  0  0  0999 V2000
   -1.0365    2.9043    0.4172 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    2.6856   -0.4206 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -3.0418   -0.0137 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    2.3009   -0.0373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0064   -0.6711   -0.0343 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.6112    0.0367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -1.5198    0.0385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -1.9472    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    0.2481   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    0.1368    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -1.0555   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -1.2266    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821    1.3076   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.0393    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -1.3845   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -1.7624    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511    1.0078   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -0.3156   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    0.5299    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856   -0.8467    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -2.8354    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41510

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
11 0.14
12 0.14
13 0.18
14 0.18
15 0.18
16 -0.15
17 0.18
18 0.18
19 0.18
2 -0.18
20 0.18
21 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.18
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 8 acceptor
5 8 9 10 11 12 rings
6 10 12 14 16 19 20 rings
6 9 11 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000A22600000001

> <PUBCHEM_MMFF94_ENERGY>
63.1207

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906452482605526071
10608611 8 18411134731844866760
10616163 171 18339645667002154991
10967382 1 18410855498809267205
1100329 8 18410857616218023624
11471102 20 18410008862166280166
11578080 2 17130129035144559059
12403259 226 18410851092220684057
13140716 1 18411704304632395739
138480 1 15096206817342072112
14341114 176 18409173233186758587
14790565 3 18053108315815259513
15196674 1 18410573968093187076
15442244 35 18410010992738960826
15536298 74 18413670219060176916
16945 1 18339649927593719327
17492 89 18337954596876485602
17804303 29 18340488876640859548
1813 80 17240201007025939716
19591789 44 18411138086404365475
200 152 18130782348063844119
20510252 161 18343022147310478769
21029758 11 18342168991002055441
21267235 1 18410582768370549707
21501502 16 18409168843703678334
221490 88 18263932201207673898
23227448 37 18411698794432026069
2334 1 18267022945498971975
23366157 5 17969220208695456564
23402539 116 18269828740116841885
23557571 272 18201726145259704500
23558518 356 18188495786256817691
23559900 14 18342735192277316512
2748010 2 18340484585694198309
335352 9 18338516309604265948
34934 24 18411131480860734699
350125 39 18410015463594512393
3545911 37 18410856598590011300
4214541 1 18410855430084496238
474 4 17604154838929140148
5104073 3 18410573972435472184
633830 44 17168150035479370152
7364860 26 18340768251505468320
7832392 63 18410290285640150540
8809292 202 18334298686063858659
9709674 26 18341899558396556110
9981440 41 17541943534753603664

> <PUBCHEM_SHAPE_MULTIPOLES>
418.81
9.12
3.28
0.65
2.36
0.59
0
-0.97
-0.03
-1.03
0.02
0
0.07
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.797

> <PUBCHEM_SHAPE_VOLUME>
245.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$