51125
  -OEChem-10171907123D

 21 23  0     0  0  0  0  0  0999 V2000
   -1.0149    3.1857   -0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    2.8939    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -2.7739    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838   -0.2772    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -1.3367    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -1.7460    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    0.4600   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    0.3194   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -1.0493   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887   -1.1343    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -1.6115   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    1.2668   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -0.0470    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970    0.6634    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.7178   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -2.6868   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    2.0893   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    1.3268    0.0004 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 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51125

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 0.18
12 0.18
13 0.18
14 -0.15
15 -0.15
16 0.18
17 -0.15
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 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000C7B500000001

> <PUBCHEM_MMFF94_ENERGY>
49.4142

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18338517550903022786
10493431 412 17838625456944711801
10608611 8 18410289224546150389
10967382 1 18410856598431775205
11132069 177 18339354266471821049
11471102 20 18410571807618875942
11680986 33 18266176326151957217
12251169 10 18411420596357281739
12403259 226 18411131437763427192
12553582 1 18337379470368500675
13140716 1 18411142480118752459
13288520 33 18411983524888672678
13583140 156 14261346916985580583
138480 1 14807976428400416992
13862211 1 18410569565714954319
14790565 3 17332255195510935352
15042514 8 18410577296888475075
15196674 1 18410574032401372647
15442244 35 18338234860740055194
15536298 74 18342175609124542032
16945 1 18338517439133029191
17492 89 18266177421031754434
17802600 8 18410571764737917548
17804303 29 18411421678857754476
18186145 218 17677039252425391815
193761 8 16105012815992034213
19591789 44 18338800146823876275
200 152 18060132128967504767
20510252 161 18198904708471345193
21267235 1 18410582764117715475
21501502 16 18338802324313779372
221490 88 18264495155445454538
2297311 6 18270128915961583454
2334 1 18194402418576748109
23366157 5 17969499488991416636
23402539 116 18271799099920248831
23463225 33 18410012169074813693
23557571 272 18129669574057021830
23559900 14 18340199782434467896
2748010 2 18339639069858275373
335352 9 18410855439006773119
34934 24 18338509841710552371
350125 39 18410296882541748720
5104073 3 18339924912874918114
69090 78 18413386532091276631
7364860 26 18341331201511734624
8809292 202 18334017211092331819
9709674 26 18264772240860262530
9981440 41 17543629086047283960

> <PUBCHEM_SHAPE_MULTIPOLES>
373.91
7.93
3.11
0.62
1.22
1.54
0
-3.46
0
-0.29
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.099

> <PUBCHEM_SHAPE_VOLUME>
214.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$