56604868
  -OEChem-04262410193D

 28 29  0     1  0  0  0  0  0999 V2000
    4.3738    1.2870    2.2691 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290    0.4468   -0.8438 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632    0.0191    1.2815 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    1.9686    0.5228 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    0.0494    0.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -3.3606    0.9098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -1.2899   -0.6210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2383   -0.7917   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -0.1816   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -0.9035   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -0.2148    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    0.1388    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -0.4382   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    0.2506    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    0.5159   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240    0.6334    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -2.4529    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    1.5145   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    1.0275    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946    1.7816   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -1.6897   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -1.3502   -2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -0.1237    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -0.5350   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.6969    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    0.3030   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    2.0840   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.5589   -0.2905 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  9  2  0  0  0  0
  5 19  1  0  0  0  0
  6 17  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56604868

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
14
6
3
12
19
8
16
11
5
4
7
13
18
15
10
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 1.16
17 0.36
18 -0.15
19 0.49
2 -0.34
20 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.34
4 -0.34
5 -0.62
6 -0.56
7 0.49
8 -0.14
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
6 5 9 15 18 19 20 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
035FB8C400000001

> <PUBCHEM_MMFF94_ENERGY>
40.702

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17418095420820301977
11543360 7 15339120164635049221
11640471 11 18343012315871907862
12251169 10 15864352497215722188
12363563 72 10375604676368787788
12403259 327 16153427272485823928
12633257 1 16950275230750981240
12670546 177 16343698854984235773
12707595 3 11024110945135411366
12788726 201 17542225005430019902
13675066 3 13262395587746307885
14178342 30 18335979873628606762
14251764 30 15937516067387443266
14289901 80 18261122850615125315
14366163 111 16988571194760421977
15342168 16 18187654664283156812
17804303 29 14201663231264842522
17868525 174 17613718120094238401
1813 80 8430325644870339234
18186145 218 17418104220986608916
18222031 100 10737279160469339040
19377110 9 18409449215612636315
193927 3 11241970356500999821
19765921 60 18272086123451711586
19784866 34 18341893025692737152
204376 136 18261396697181434854
20871999 31 16056591114632443077
212916 134 18339633551252594112
21864079 5 17632297809662568721
2255824 54 18264494987921092222
22646028 28 11097852999324033405
23227448 37 17488452160474917117
23557571 272 16772384234996478406
23559900 14 18042692702030648267
2838139 119 16700029777821374752
32948 21 12679193656770512179
3472631 163 17774431806360092184
4028521 119 17489593380424434172
42 15 14129054824540049749
4340502 62 18334579049229576227
474 4 18335703862066132844
495365 180 18261957345106433523
5104073 3 18266186041779217257
59755656 520 18340206388168353950
633830 44 18340771528570511238
7364860 26 18200314304090802478
7808743 9 18121788485099847484
960060 61 12967131605320219329
9981440 41 17413858058385071746

> <PUBCHEM_SHAPE_MULTIPOLES>
381.68
9.59
2.18
1.7
6.49
1.67
0.06
-6.7
1.61
-1.46
0.65
-1.47
-0.35
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.992

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$