2299465
  -OEChem-04192420413D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.8315   -0.4775   -2.7466 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -0.6744    2.3657 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -2.6510   -0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    1.5362    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345    1.3074    0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -0.6750    0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    1.4428    0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.5975   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -1.4229   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258    0.8830    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.7381    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -1.2226   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -0.5645   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904   -1.4096    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    2.9014    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -0.1952   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.3216    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    0.4271   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255    0.3008    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736    0.6751    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396   -2.3084   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -1.0934   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465   -2.4918   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -1.1543    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    3.3690   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    3.2208   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    3.2350    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938    0.7256   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914    0.4940    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    1.1599    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2299465

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.62
11 0.69
12 -0.18
13 0.03
14 0.3
15 0.3
16 0.18
17 0.19
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.42
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 13 16 17 18 19 20 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0023164900000002

> <PUBCHEM_MMFF94_ENERGY>
53.0967

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749389260795553803
11471102 20 18410290307088665284
11640471 11 17703516570548518209
12236239 1 17775846800910728167
12553582 1 18339921490287480022
12596599 1 17918002688903702774
13140716 1 18266176308924492034
13538477 17 17060049380530224263
13581323 91 14996001042885590323
14790565 3 18193007130396889028
15219456 202 18113901571738478515
15375358 24 18186801378666486337
15653759 3 17240483623793933713
16752209 62 16487244479162684543
16945 1 18411420609352836462
1813 80 17771359573620219054
18186145 218 18341337772689962574
18219364 16 18261955257577792946
19049666 15 17605267389803177003
19862831 5 17275384326309680993
200 152 18130782330741504707
20645476 183 17774998016599503311
20645477 70 18409727340150858990
21486144 27 18186515536040416453
21639500 275 18339632447087335228
23175994 123 18189342281413888327
23493267 7 17167857535020975832
23526113 38 17896589592620858395
23557571 272 16660647297779080223
23559900 14 16878506709461075626
23598291 2 17988916743582880935
25 1 18335696156736483294
2748010 2 18120377820080759078
2838139 119 18196927774361008869
350125 39 17977673326560793634
474 4 18341327898322960568
602551 16 16226340299375643843
633830 44 18200038464084615708
74978 22 18342175621671814359
77492 1 17704069577821506167
8272917 22 18270688554358192767
90525 40 17489307533471560799
9981440 41 17051301855146127160

> <PUBCHEM_SHAPE_MULTIPOLES>
378.62
7.69
2.07
1.55
0.95
0.62
-0.44
0.69
0.32
2.47
-0.05
-2.1
-0.37
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.252

> <PUBCHEM_SHAPE_VOLUME>
211.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$