70467948
  -OEChem-04262401193D

 30 30  0     1  0  0  0  0  0999 V2000
    1.0118   -2.8438    0.2936 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    2.2775    0.0316 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    2.4192    0.7791 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    2.0466   -1.3276 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -0.1645   -2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -0.8859   -1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    0.1848   -0.2263 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9867    0.0718    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -0.5044    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    1.1807    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    0.2479    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936   -0.3522   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -1.8764    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    1.0919    1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -0.3718    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    1.7187   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -2.4962    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -1.7438    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    1.2528   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -0.8764    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    0.1386    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    1.1195   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    2.1617    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    1.1895    2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    0.1356    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535    1.8940    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    0.1930    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -3.5645    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -2.2266    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -0.5087   -3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  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 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70467948

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
6
14
2
5
12
10
11
7
15
4
3
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
11 -0.14
12 0.66
13 0.18
15 -0.15
16 1.16
17 -0.15
18 -0.15
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>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 5 acceptor
1 6 acceptor
3 5 6 12 anion
6 9 11 13 15 17 18 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>
0433416C00000001

> <PUBCHEM_MMFF94_ENERGY>
37.8699

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17986107633091782226
12423570 1 9381245860969861438
13083527 12 17119724506687382071
13132413 78 17611464533473820692
13140716 1 17975985576855820707
13296909 8 17969201452235619368
13898156 1 17531260494682301830
14614273 12 18334285449285459801
14817 1 13957459404838310702
15219456 202 17988931071757063360
15852999 172 17825359943749538135
16945 1 18261967313941571371
17780758 139 17757224364234775752
19049666 15 18200323108678404282
20388701 513 18337672026376302123
20511035 2 17972892358220039851
20600515 1 18192714659917810945
21296965 12 17917134113519813648
21650355 55 18047738592670767762
22112679 90 17385448726026589028
22802520 49 18057904470906462502
2334 1 17615985730120377115
23402539 116 18055337296129642503
23419403 2 17774181040620541956
23526113 38 17628372475720632542
23557571 272 18341061812076726443
23559900 14 18339093648362708806
2748010 2 18190191083385271187
350125 39 17974583398539563363
5255222 1 18121519976206929419
77492 1 17168430462267815190
81228 2 18336282209682967403
84936 182 17401757532540677481
84936 31 16413821342732166228
90316 7 18191292982498042440

> <PUBCHEM_SHAPE_MULTIPOLES>
338.74
4.75
2.86
1.65
3.04
0.05
-0.93
0.72
2.6
-1.65
0.26
1.47
0.01
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.566

> <PUBCHEM_SHAPE_VOLUME>
196.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$