49931
  -OEChem-10171907113D

 21 23  0     0  0  0  0  0  0999 V2000
   -1.6720    2.9553    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -2.7787   -0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -3.2113    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    2.6193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    1.8117   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9345   -0.3797   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -1.6965    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712   -0.8009    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137   -0.9804    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    1.5638   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    1.2825   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268   -1.1248    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -1.5210    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    1.2690    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    0.7684   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -0.0525    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -0.6093    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    2.5969   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802   -0.9856    0.0001 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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49931

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 0.14
12 -0.15
13 0.18
14 0.18
15 0.18
16 0.18
17 0.18
18 0.18
19 -0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
5 7 8 9 10 11 rings
6 8 10 12 14 16 18 rings
6 9 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000C30B00000001

> <PUBCHEM_MMFF94_ENERGY>
39.8095

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16032674851865509734
10498660 4 18337955696139836468
10608611 8 18410854369280626952
10616163 171 18411983589208031350
10967382 1 18338798909798948293
11578080 2 17202181092811406371
12251169 10 18337389344650905128
12403259 226 18269269222185603584
12553582 1 17908134735480451943
13140716 1 18409729585996411019
138480 1 17041479415591109539
14178342 30 18338217324473371874
14223421 5 18411139155771964418
14790565 3 18196660601419620145
15042514 8 18409172134218664179
15196674 1 18410575127692132996
15375462 6 18339642351281841870
15442244 35 18266740169268626450
15536298 74 18341613758877985748
16945 1 18410575041729295175
17492 89 18410011065464267994
17804303 29 18411704279031552612
200 152 17917705807915840869
20510252 161 18197501928938983089
20645477 56 18261674788077292229
21267235 1 18410301332164569771
21421861 104 17751351782062145706
21501502 16 18410571811903423538
221490 88 18337961185514092570
23227448 37 18411698802948367477
2334 1 18266741470664829031
23366157 5 18113900451348282042
23402539 116 18343012273170200197
23557571 272 18271816760292961511
23558518 356 18042690683179539955
23559900 14 18342454808064082378
2748010 2 18340485694091198775
335352 9 18338516344090546396
34934 24 18410569557283190842
350125 39 18337675204668470836
3545911 37 18410856529627889452
4214541 1 18410573993778360960
474 4 17604435222889380988
5104073 3 18410292557635828400
58051976 100 18411139125759895726
58051976 378 18341611486581654684
59755656 215 18339081484751478268
633830 44 17168146771130379224
69090 78 18339357470802182327
7097593 13 17971457521289398146
7364860 26 18412825759807418222
7832392 63 18411135839904055756
8809292 202 18334579078655907299
9709674 26 18413111640946184934
9981440 41 18192146221238928432

> <PUBCHEM_SHAPE_MULTIPOLES>
396.36
8.42
3.46
0.62
1.7
0.59
0
-1.63
0
-0.68
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.76

> <PUBCHEM_SHAPE_VOLUME>
230.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$