1800613
  -OEChem-04242409043D

 25 25  0     0  0  0  0  0  0999 V2000
    5.5317    1.1329    0.9957 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669    1.1987    0.1491 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    2.7177    1.1201 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    2.6527   -1.0502 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -3.1338    0.1395 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -3.4013   -1.0560 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -3.3267    1.1124 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.7179   -0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    1.1828   -0.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    0.9559    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   -1.2734   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    0.6461   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677   -0.4270    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    1.4924   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -0.7367   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    1.8606    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -2.7516    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    0.4985   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    1.4301   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681   -0.8450    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    2.5715   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -1.4480   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    2.1991   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    2.4840   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    1.2097   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  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 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1800613

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.29
10 -0.14
11 -0.14
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 1.16
17 1.16
18 0.57
19 0.35
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.37
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.57
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 acceptor
1 9 donor
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
001B79A500000001

> <PUBCHEM_MMFF94_ENERGY>
34.8109

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198323222394123400
10411042 1 17690280834236605326
10616163 171 18338520867261067878
11322862 65 18409454678172681486
11357001 24 18191309479578117954
12173636 292 18410855425911413828
12500047 106 18412539929770948656
12532896 13 18410859828268281054
12553582 1 17690572205044429742
12592029 89 18190748526768437987
12788726 201 18191586573899352370
13004483 165 17907572880500597806
13052359 8 18335418010586390683
13140716 1 17906178699576970179
13380535 76 18340771455134041143
13544592 145 18270692952789481814
13583140 156 16805313392720338196
14178000 22 18336255761047920916
14178342 30 18335692906205850040
14508225 48 17979343480560306917
15042514 8 18264213689095673283
15309172 13 18336271128319684001
15502708 68 18120375358684872276
15842332 3 17677622041529073092
16945 1 18266185113174892925
1741750 31 18413389830615428656
17539 30 18125993008552223631
18186145 218 18269564831905083636
19591789 44 18337397015441682575
19784866 34 18198624332927777593
204376 136 18337395941636749933
20510252 161 18343308084341595505
20645477 56 18411704305044319768
21041028 32 17758127277227988899
212916 134 18269818870767727896
21524375 3 18410013191440469525
21731228 192 18337401447678964809
22224240 67 18342185462344223497
23402539 116 18269549602056164007
23419403 2 13899905713543251143
23557571 272 18199203943575765748
23558518 356 18334581265200786894
23559900 14 18272093778164620884
23728640 28 18336545018642463754
257057 1 17548696734696071695
2748010 2 18265073352485115519
3071541 12 17763751987873348493
3091708 16 8765686573760976507
352729 6 18338528520412475053
43471831 8 18264210205887407833
474229 33 18410014351556341121
53917941 68 18266436815628524013
559249 180 18408599250380323050
573450 72 18261660585079374008
58779409 54 18267855267269500863
58807428 26 18263648376820237296
6138700 20 17834966265642603982
633830 44 17914900833347263300
69090 78 18409166606194756036
6992083 37 18041283252661943612
7364860 26 17763185743748459575
7615 1 17678460981712206044
81228 2 18120931969440534249
84936 182 17913204256930491856
9709674 26 18271812349957686598

> <PUBCHEM_SHAPE_MULTIPOLES>
338.39
7.58
3.79
0.85
11.78
2.82
-0.07
-4.94
-1.1
-4.43
-0.14
0.14
-0.02
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.192

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
