47426
  -OEChem-10171907123D

 21 23  0     0  0  0  0  0  0999 V2000
   -1.3286    2.9891    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -1.0316    0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -0.5948   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -1.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    0.3866   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -0.9662   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    1.3265   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    1.4739    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -1.4563   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -1.2488    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    0.8637   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038   -0.5039   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945    1.1258    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -0.2123    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    2.5232    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -2.5220    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.2935   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    1.5841   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359    1.9221    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47426

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 0.18
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.28
7 0.14
8 0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000B94200000001

> <PUBCHEM_MMFF94_ENERGY>
32.2388

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412259528119428024
10967382 1 18338517555076040677
11132069 177 18342733039686181577
11471102 20 18410290358401491006
11680986 33 17978227485174953225
12032990 46 18337394932551173731
12403259 226 18413100654567502240
13140716 1 18338520870769817995
13221675 6 18410855451643930126
13288520 33 18412265025582374614
13380535 76 18410576188554583214
13690532 89 18409166610584532402
13862211 1 18411132567477067015
14115302 16 17822300131522503374
14144814 61 18410291380830482874
15042514 8 18339080505098910723
15196674 1 18410573993746952805
15442244 35 18193274083771816306
15536298 74 18342738554946513376
16945 1 18338517430522028071
17802600 8 18412259540993501104
17804303 29 18412546505149432036
18522853 276 18412543215151625488
193761 8 17978229361727592579
200 152 18130784568619977903
20510252 161 18343021051677203841
21029758 11 18340482361634621761
21267235 1 18410301323484912427
21501502 16 18265052435814912432
2297311 6 18343313548014535220
2306618 200 18201444631760495201
2334 1 18194683906396136645
23402539 116 18272081712968405863
23402655 69 18341043035060015885
23463225 33 18408886252051372924
23557571 272 18272940400952132301
23559900 14 18341608252872636080
238 59 16021099626380795173
26918003 58 17968095352196596291
2748010 2 18267582601101759445
2871803 45 18334851723496166919
296302 2 9295289443244603850
335352 9 18338798914204958645
350125 39 18410577275286908104
43471831 8 18262233313877243442
474 4 16951701379395924204
5104073 3 18411418405813100984
537710 114 18336271257500876021
69090 78 18201434809001548711
7364860 26 18269556212048138632
8809292 202 18260833747138492386
9709674 26 18411987940104886734

> <PUBCHEM_SHAPE_MULTIPOLES>
329.01
8.17
2.21
0.62
2.18
1.42
0
-2.64
0
-0.96
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.613

> <PUBCHEM_SHAPE_VOLUME>
184.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$