71316602
  -OEChem-05042407573D

 27 27  0     1  0  0  0  0  0999 V2000
   -4.1419   -0.1980    0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -1.6636    0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    0.7245    0.1039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4628    0.3721    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -0.2820    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    0.7981    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -0.3808   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.6309    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.4710    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -0.7078   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    1.5858   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -0.5092    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562    0.4208   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    1.3016    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615    1.3863    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -0.7207   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -0.7526    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543   -1.6051   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572    1.9449   -1.0005 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    2.4617   -1.2016 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    1.0189   -2.0422 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3239    0.8105    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -1.2931   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    0.5343   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109    0.1300   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    1.3981   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047   -0.9999    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  ISO  3  19   2  20   2  21   2
M  END
> <PUBCHEM_COMPOUND_CID>
71316602

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
7
6
5
3
11
9
8
10
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.15
12 0.66
15 0.15
16 0.15
2 -0.57
22 0.15
23 0.15
27 0.5
3 0.2
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
3 1 2 12 anion
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0440347A00000001

> <PUBCHEM_MMFF94_ENERGY>
26.9718

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16702586030100669242
11062470 55 16805323301198827350
11401426 45 14345792777337280006
11543360 7 18114471127831610150
12032990 46 17489875921043339398
12138202 97 18264475209711959373
12186901 62 18335137557527086149
124424 183 18201145556018120542
12500047 106 18261944150982295639
12932764 1 18342161272222995170
13581323 91 18186518795630528067
13675066 3 15195567909358982842
13760787 19 18335139761246274346
13760787 5 17346875629242031844
14289901 80 18040996237430336128
14993402 34 16081088181890756314
15309172 13 16630524020604350270
15653759 3 18341607126899692344
16945 1 17131541769988846412
17844478 74 18202565068305309033
18175812 5 18201435921561244725
18186145 218 18339367370807320644
18534176 82 18338791226324274861
19026448 4 18261109634895065444
19026448 5 17822007576025657840
20201158 50 18131915944599787751
20281407 28 18342176682523591787
20871999 31 18261104175917967765
21061003 4 17703793643146846945
21256008 23 16917073269384100626
22094290 60 18333732403199672972
23402539 116 17603583049516207647
23402655 69 13335001829855673307
23493267 7 18269271275026639584
23557571 272 18335708204357560972
23559900 14 18266734689444491610
2748010 2 17272829134517399520
77492 1 16588021277809747649
8809292 202 18342740757864225459

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.88
1.21
1.09
2.29
0.03
0.04
0.46
0.54
-0.67
0.08
0.09
-0.24
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.703

> <PUBCHEM_SHAPE_VOLUME>
147.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$