55112
  -OEChem-10171906233D

 21 23  0     0  0  0  0  0  0999 V2000
   -2.6613   -2.6848    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    2.7534   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -0.1966   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    1.6249    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -1.7263   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    0.4918    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    0.3146    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413   -0.7877   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -1.0602   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    1.5932    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    1.1659    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -1.0533   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943   -1.6553   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.5964    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -0.7897   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    2.6042    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    2.2444    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   -2.7316   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918   -1.2192   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55112

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 0.18
15 0.18
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 -0.18
5 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000D74800000001

> <PUBCHEM_MMFF94_ENERGY>
34.1535

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17472421431419312074
10608611 8 18411697664792622136
10616163 171 18339927116130083518
10967382 1 18410856542475874566
11132069 177 18409727391289234560
11471102 20 18411416215659334518
12173636 292 18411134731945061535
12390115 104 18200612293132461201
13140716 1 17832149689822481547
13214271 11 18341048639459762455
13380535 76 18340767022960146991
14325111 11 18410575054835886048
14790565 3 17981613663172544809
15196674 1 18410575041761112580
15219456 202 18411983520466883884
15442244 35 18265893549689522410
15536298 74 18341614798270465054
16945 1 18410575050535624519
17492 89 18409729560486135250
18186145 218 18199474263957944828
200 152 18060415850375667575
20510252 161 18271528598453364057
20645477 56 18409730651391341481
20645477 70 17131845222566549062
21267235 1 18410301284914667762
21501502 16 18409725145301056426
21652331 79 18410012147637004353
221490 88 18410864261144470434
23366157 5 18113903707065640546
23402539 116 18338228396434739622
23402655 69 18343015558424620597
23463225 33 18335983090880384174
23557571 272 18272942617445569836
23558518 356 18259991495646460906
23559900 14 18199465464213728374
245318 6 16665725105129318116
2748010 2 18411703183661930918
3312278 4 18411983602023913250
335352 9 18050285869154658294
34934 24 18409161143107177243
350125 39 18338801224813272840
3545911 37 18410576206029455308
4214541 1 18410573955329539520
4340502 62 16660648428072624611
474 4 17604155929898410036
5104073 3 18336828589330983352
58051976 378 18411982502707464476
633830 44 18199466558638916749
69090 78 18412542094228659527
7364860 26 18341895135197309078
77779 3 18411139099868726860
8809292 202 18334579070282393427
9709674 26 18341898454547737062

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
8.64
2.6
0.62
3.52
0.05
0
2.58
0
-1.69
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.532

> <PUBCHEM_SHAPE_VOLUME>
199.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$