55114
  -OEChem-10171907473D

 21 23  0     0  0  0  0  0  0999 V2000
   -1.2703    2.6097    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    1.5778   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    2.0073    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -2.0986    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    0.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -1.3403    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -1.2414   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.9508    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -1.8333    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   -1.6149   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    0.4850   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860   -0.8833    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    0.7609    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.5763   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.1516    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -2.8963    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -2.6546   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -1.2351    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -0.8307   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  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
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55114

> <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 0.18
14 -0.15
15 0.18
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 -0.28
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>
0000D74A00000001

> <PUBCHEM_MMFF94_ENERGY>
33.7916

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16969423501028228386
10498660 4 18410013251559884572
10608611 8 18410854356458892164
10967382 1 18338797797386613861
11132069 177 18411976957746403649
11471102 20 18339357457579683405
12251169 10 18263357006450041906
12390115 104 18270138914255493536
13140716 1 18408604738472938315
13380535 76 18339922611020476831
14144814 61 18410012139199920778
14325111 11 18410856568256117410
14787075 74 17391359884857635867
14790565 3 18197505022002050345
14897335 6 18411416211058347095
15196674 1 18410855468728645893
15219456 202 18411140242261540275
15442244 35 18193837046647101722
15536298 74 18341896294685134398
15775835 57 18412548712335276368
16945 1 18266459806525116423
18186145 218 18272097062870213596
19591789 44 15028385646148436534
200 152 17917983962983162511
20510252 161 18341898527572269457
21267235 1 18410302414422566279
21501502 16 18411414012109197874
2334 1 18338799034500907299
23366157 5 18113620058845962674
23402539 116 18342447158109974636
23402655 69 18343862208100176725
23463225 33 18408039598196744590
23557571 272 18200042861745706030
23559900 14 18343300332648286362
238 59 15876702958969886405
2748010 2 18411421756040714703
335352 9 18266458698365369822
34934 24 18410287030034029525
350125 39 18265618680277677780
474 4 17604436313847893500
5104073 3 18408886239113678954
633830 44 18343302530895874557
69090 78 18340482275434446199
7364860 26 18269556031485464918
9709674 26 18412549807721248758

> <PUBCHEM_SHAPE_MULTIPOLES>
329.01
7.22
2.56
0.62
1
0.48
0
3.02
0
-0.12
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.056

> <PUBCHEM_SHAPE_VOLUME>
183.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$