70498540
  -OEChem-05102414043D

 22 23  0     0  0  0  0  0  0999 V2000
   -5.5386    0.5920    0.0310 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -2.5264   -0.1987 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -2.7245   -0.2076 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    0.9790    0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    3.0635    0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    0.0224   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.1620   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -0.5692    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760    0.7904   -0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -1.4258   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -0.3929    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    0.9668   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -1.5251   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    0.3751    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.8431    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -0.3737   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600    2.0672    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -1.1670    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    1.2562   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077   -0.8588    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    1.5670   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -0.4423   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4 15  1  0  0  0  0
  5 17  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70498540

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.19
11 -0.15
12 -0.15
13 0.19
14 0.18
15 0.38
16 -0.15
17 0.48
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
3 -0.19
4 -0.62
5 -0.56
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
6 4 7 10 13 15 16 rings
6 6 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0433B8EC00000001

> <PUBCHEM_MMFF94_ENERGY>
38.5672

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18261388914848485069
11132069 177 17822010947606893565
11471102 20 18411419466675322879
12236239 1 17346877823648397659
12390115 104 17908439287464065640
12403259 226 17971467403671074519
12403259 415 18040432157963969029
12730499 353 18409739486175609531
13955234 65 18411419492529646666
14123255 52 18268147746100447896
15219456 202 18333452036577556793
15342168 16 18337674242717116125
15375358 24 18113896074628894865
16945 1 18413389813514674102
17834072 33 18272085003240233165
1813 80 17486789476030135854
18175812 5 18187368726988386423
18186145 218 18272940431249057244
19026448 5 17989485200285547501
19049666 15 17970341516807337173
19784866 34 18129375080744942840
200 152 18129937880700964843
20279233 1 18186243913745102035
20369508 70 18116145576181760210
204376 136 18267585895637399432
20645477 56 18113618989145703501
20645477 70 18340767048793312919
20671657 53 18054232025008660422
21452121 103 18409441475369444808
21618674 25 18335982055846253969
21639500 275 18343011207580447540
2255824 54 18271526403561668686
22854114 111 18411981373110005300
22854114 59 18409449206653345353
22943178 12 18114184120678598243
23557571 272 17604165812565105371
23559900 14 17603875467943215203
25 1 18342174522529731016
2748010 2 18259989266410351446
3286 77 18262237690390441047
474 4 18342738571762795184
495365 180 18341600512898151833
5104073 3 18261116262198590961
6049 1 18041850510404005621
633830 44 17988660587470080221
69090 78 18335136480260622763
7364860 26 18412263917870968404
77492 1 17346596352993034563
8272917 22 18272094851104409703
9709674 26 18261116279194057443
9999458 23 18334295375223938950

> <PUBCHEM_SHAPE_MULTIPOLES>
327.21
8.37
2.41
0.86
6.84
0.03
0.01
-3.4
0.42
-3.85
-0.05
0.56
-0.05
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.952

> <PUBCHEM_SHAPE_VOLUME>
180.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$