3413196
  -OEChem-04242409043D

 36 38  0     1  0  0  0  0  0999 V2000
    5.4392    2.9545   -1.6091 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8621    1.5363   -0.8167 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -3.4070   -2.0384 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -2.7184    0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -1.4656    0.6162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -1.3979    0.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498   -0.2617    1.3474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2575    0.5071    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -0.2940    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    0.5243    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    0.1451    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.5937    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    0.4384   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    1.3322    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    1.3291    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105   -0.6229   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229    1.1630   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    2.0568    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -3.7076   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002    1.9721   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    1.7436    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   -0.2084   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    0.9747   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -0.5823    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    1.5551    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    0.4327    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -0.1632   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    1.4069    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    1.9504    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413   -1.5483   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    1.0898   -2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.6831    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -4.6630   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -3.7741   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978    2.6674    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070   -0.8189   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 22  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3413196

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 -0.14
11 0.09
12 0.57
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.35
2 -0.11
20 0.11
21 -0.15
22 -0.15
23 0.11
27 0.15
28 0.15
29 0.15
3 -0.29
30 0.15
31 0.15
32 0.15
35 0.15
36 0.15
4 -0.57
5 -0.3
6 -0.51
7 0.44
8 0.06
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 4 acceptor
1 6 acceptor
5 5 6 7 8 9 rings
6 10 13 14 17 18 20 rings
6 11 15 16 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
003414CC00000001

> <PUBCHEM_MMFF94_ENERGY>
60.7415

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18413106186580481105
105312 117 18263937703303074716
10554248 39 17913474759289134789
10721379 63 18197789794816675270
12293681 160 18059302049349825312
12633257 1 13768487660297129044
12661589 4 14260765331670359397
12730499 353 18411143537071071467
12788726 201 17541660951564372074
12892183 10 13624071119951183176
12895836 83 18190466158729283788
12895837 130 17464269588287580004
13257819 37 18195820775823864862
13836976 161 18270955756757872894
14170010 4 18336819780722356426
14863182 85 17487885735845844598
15163728 17 18262535774132247004
15188451 53 11530765955256119785
15342168 16 18186799188739814453
15439362 3 18334296444596909982
15475509 35 11887661914783275965
15842332 3 17558562313646187627
15961568 22 17676487233470162525
167882 2 18335991904633687202
1813 80 17837492951230377006
20554085 129 18130491025312836472
20612939 158 18337671910686439699
20645477 70 18199740354910544323
21304303 282 17911495899766352670
21304303 94 17346602954221080671
21344244 181 17130437984674095670
21344244 246 18130234735961565590
21756936 100 17025159785649658992
22149856 69 18343305847871397091
22393880 68 18202281415975150495
2255824 54 18265892450136099603
23366157 5 18264204708218999635
23522609 53 17988095387930236185
23559900 14 18127960924308372179
2838139 119 17967809496232385836
298252 57 18263082274629768328
3004659 81 18127119789396756035
3060560 45 18342170094302261488
312423 11 17986678065532354465
314194 84 11024108758839484164
3472631 163 18188212116647277861
3886686 26 9361232619004428932
394222 165 18333724724109560330
4280585 95 17554339012075288262
46194498 28 18264486179216747591
474 4 18113898251908230433
60123966 16 18047174273150293541
6025842 7 18341605972070668615
6327066 14 18115591585772991060
67856867 119 18339348678798568323
7970288 3 10879725268409897509
8863177 126 11887372773369212629

> <PUBCHEM_SHAPE_MULTIPOLES>
471.25
12.19
3.84
1.59
13.79
3.93
-0.3
-13.78
-5.24
-4.28
-1.47
-1.24
0.04
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
978.98

> <PUBCHEM_SHAPE_VOLUME>
277

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
