70526751
  -OEChem-05082405233D

 30 30  0     1  0  0  0  0  0999 V2000
    2.0109   -1.1195   -2.2152 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    0.6702    1.3034 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366   -1.1508    0.1153 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    0.7822   -0.8681 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -1.5330    1.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -2.0417   -0.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020    0.2013    0.3997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9833    1.0086   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    0.1696    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146    2.4709   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    0.9934   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -1.2300    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   -0.3916   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    0.7022    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    0.1123    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -0.4201   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    0.6734    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    0.1025    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    0.6700    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    0.5610   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183    2.9646    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    2.5440   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    3.0335   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322    1.3962    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -0.0204   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764    1.5988   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -0.7980   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    1.1432    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    1.0949    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888   -2.4573    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70526751

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
16
6
19
13
3
17
11
5
21
9
14
4
7
20
12
15
18
22
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
12 0.66
13 -0.15
14 -0.15
15 -0.14
16 0.18
17 -0.15
18 1.16
2 -0.34
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.5
4 -0.34
5 -0.65
6 -0.57
7 0.2
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 acceptor
3 5 6 12 anion
3 8 10 11 hydrophobe
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0434271F00000001

> <PUBCHEM_MMFF94_ENERGY>
35.5713

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17846494885081390786
11543360 7 18114751528913587268
12138202 97 18340195311484139701
12236239 1 16660642956184049033
124424 183 18272363144510101146
12500047 106 18335692819763347419
12596599 1 16515407373621969547
13296908 3 18271535225213270590
13538477 17 17385720288472098241
13583140 156 18341317960095523082
13760787 19 18334575737535204778
13760787 5 17132120151860145112
14289901 80 18260266378053671824
15219456 202 18131074818125236095
15309172 13 16774080686832876671
15375358 24 18060415794382707165
15653759 3 18412260670506505729
16945 1 17060621092390866112
18186145 218 18342751680213543638
19026448 4 18408039615550609352
19026448 5 17748823029692612952
19049666 15 18128544756054741135
200 152 15984812766720452021
20279233 1 18131634473917869231
20645477 56 18335702702662658045
20645477 70 17417808392571950430
21061003 4 17560526200111082705
22094290 60 18261392277786408505
22112679 90 17168154437715347525
23402539 116 17675919911255162192
23493267 7 18340765940438257216
23526113 38 17987796302674332099
23557571 272 18409177609869346053
23559900 14 18336826399462079506
2748010 2 16915116010043453180
4175511 318 18412538804167607957
474 4 14619357901879053394
633830 44 16443070473955737778
7615 1 16805617987436853839
77492 1 16660369181524492055

> <PUBCHEM_SHAPE_MULTIPOLES>
338.74
7.82
1.72
1.54
1.61
0.2
0.09
-0.5
0.33
-0.97
0.31
-0.17
0.14
1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.433

> <PUBCHEM_SHAPE_VOLUME>
198.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$