59462555
  -OEChem-04232407353D

 27 27  0     0  0  0  0  0  0999 V2000
   -1.7926    2.3866    0.6309 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -1.1016    0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403    0.4943   -1.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   -0.1411   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -0.4672    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.3902    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    1.2734   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -0.2974   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    0.8118    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -1.5222    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    0.8817    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -1.4524   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -0.2503   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -0.2256   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.8508   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932    0.2084    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899   -1.4743    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    2.0220   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    1.3702   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    1.5200   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991    0.4013    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199   -1.3138    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589   -0.1084   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    1.6920    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109   -2.4634   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -2.3428   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514   -1.0795    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59462555

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 0.09
14 0.63
2 -0.65
24 0.15
25 0.15
26 0.15
27 0.5
3 -0.57
5 0.14
6 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 2 3 14 anion
3 4 7 8 hydrophobe
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
038B539B00000001

> <PUBCHEM_MMFF94_ENERGY>
35.5852

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18272644606818466969
12032990 46 18270963556687325995
12119455 92 14562524094236250922
12932764 1 17203316784932466202
13380535 21 17914344472073568873
13538477 17 18261666065014713818
13760787 19 17676761016065103659
14911166 2 18271517658907669951
14993402 34 18333731312546816796
15775835 57 17821447976104490638
16945 1 18273205404903413995
17802600 8 18408600366692115828
18186145 218 18187086143836058956
19026448 5 16660633047098534891
200 152 18333730225862120474
20510252 161 18131354081294101000
20645476 183 18113893888111142426
21119208 17 18333449846371095782
21501502 16 18054504708128969171
22485316 2 13973970891501766390
22959321 54 18335424612209847324
23402539 116 18272081699803831702
23493267 7 18040427781270637363
23557571 272 17775292642903379824
23559900 14 18201154451755149352
23598291 2 17972314011014292306
25610 137 18408891762684285385
2748010 2 17911504704042900251
3312278 4 18408319978231166563
353137 74 18410012117550997977
474 4 17459758210537206804
537710 114 18337677511023340557
53812653 8 18412263913074932275

> <PUBCHEM_SHAPE_MULTIPOLES>
278.24
7.36
1.74
0.92
4.2
0.69
-0.1
-0.21
-1.52
-0.95
0.17
0.02
0.17
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.898

> <PUBCHEM_SHAPE_VOLUME>
164

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$