71709
  -OEChem-05082413033D

 32 34  0     0  0  0  0  0  0999 V2000
   -1.9124   -3.8171    0.9719 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    2.7357    0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.7383    0.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    1.8132   -0.8344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -0.0044    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    2.8626    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    2.9660   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    0.5143   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675    2.1043    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.0075   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -1.3565    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -0.3615   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -2.1872    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -1.6902   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673   -1.0872   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    0.3680    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -1.8050   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -0.3496    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -1.4363   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    2.3914    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408    3.8655    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    3.8518   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    3.0870   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    1.9893   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.7714    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    0.0102   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -2.3100   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -1.3687   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    1.1403    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -2.6412   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283   -0.0761    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330   -1.9958   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71709

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.12
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.29
30 0.15
31 0.15
32 0.15
4 -0.87
5 0.12
6 0.06
7 0.37
8 0.1
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 cation
1 4 donor
6 10 15 16 17 18 19 rings
6 5 8 11 12 13 14 rings
7 3 4 5 6 7 8 9 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>
0001181D00000001

> <PUBCHEM_MMFF94_ENERGY>
99.8414

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18342185478669478229
10967382 1 18051409874775038739
11582403 64 16470851748361170392
11680986 33 18049721016889420651
116883 192 18413108359538091805
12054548 360 18194975255755927262
12553582 1 18339657727201815230
12730499 353 17327461320487391757
13140716 1 18266462185921038163
14115302 16 18186525405616845559
14790565 3 18123478176536779169
14863182 85 16242666148900204783
16752209 62 18189887635012904971
16945 1 18335420149200399297
17357779 13 18341035376780009829
19049666 15 18198905803698749814
19591789 44 17835811794109467417
20510252 161 18339642226748830899
20645477 70 17907005537112559567
20871999 31 18338802204181477924
20905425 154 18120941865013750164
22721475 48 18340490053182304301
22802520 49 18338232799066127809
23184049 29 18263358251647711834
2334 1 17978508959613554443
23402539 116 18340754945274513134
23419403 2 17250578420390004759
23557571 272 18342185436283970262
23559900 14 18054222134405826998
2748010 2 18051684735512857933
43471831 8 17688030816859831889
5902787 121 18263357148062740962
7364860 26 17980482587359591985
81228 2 18340218387916257216
8809292 202 18340205189618808958
9709674 26 18200030617242636894

> <PUBCHEM_SHAPE_MULTIPOLES>
377.05
5.74
3.99
0.97
3.66
0.4
-0.05
-3.12
-0.65
-2.5
0.81
0.1
-0.15
1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.597

> <PUBCHEM_SHAPE_VOLUME>
204.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$