394144
  -OEChem-04202401283D

 30 32  0     0  0  0  0  0  0999 V2000
    5.2631    0.0679    1.1314 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   -2.2096   -0.1900 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    2.7403   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    1.9439    0.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -0.3985   -1.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    0.4519   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    0.5766   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    0.8950    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -0.2628   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889   -0.1408   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.8675   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    1.0154    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -1.3113   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    0.6932    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558   -1.5208   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -0.0368    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -1.1988   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876    0.1415    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434   -2.0725    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7592   -1.2413    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.1850   -2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    1.4240   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.7851    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    1.9175    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070   -2.2238   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    1.7722    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -2.1787   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    0.7888    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767   -3.1493    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506   -1.6708    2.0266 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 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
394144

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 -0.14
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.19
17 0.19
18 -0.15
19 -0.15
2 -0.19
20 -0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.55
5 -0.63
6 0.2
7 0.39
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 acceptor
6 10 14 15 18 19 20 rings
6 4 5 7 8 9 11 rings
6 8 9 12 13 16 17 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>
4

> <PUBCHEM_CONFORMER_ID>
000603A000000001

> <PUBCHEM_MMFF94_ENERGY>
49.3666

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 17676486164048970591
11370993 144 17917155979119241803
11543360 7 15285359522183207470
11552529 35 17702093871243408135
11796584 16 17458336447064630571
12251169 10 18202005460342618901
12553582 1 18412831304056160615
12596602 18 16988845028906287379
12633257 1 18340780350644554259
12670546 177 11891333157889605881
12714826 92 17676201356251491757
12892183 10 17988361593448214089
13103583 49 18271824401477819611
13533116 47 18122349236404410187
13544653 18 18334853930903512103
13583140 156 13110953236670852790
13675066 3 18202844344300923069
14252887 29 18413669115148307690
14341114 176 18272660038419404595
14787075 74 18114743862391708672
14790565 3 17763183944311215096
15209289 33 18113904883522559795
15209294 21 16630521842987359025
15375462 189 18259420827694610011
15475509 84 17703238303802057096
15527383 91 18342741836095916225
15885798 251 18335145297538259609
16126227 98 17548694540712725752
17349148 13 16081085944497508552
1813 80 17676492760812867165
18186145 218 10737281333828233853
18785283 64 18191302895821021036
19141452 34 18411420631381742831
193927 3 17676215692678388635
19862831 5 12468629552131318607
200 152 14418131798991285900
20281475 54 18334862757230052005
20671657 53 16298386889733798005
20739085 24 18343311383166778316
21065199 12 18343586261115543643
21403212 168 18337678495720812889
221490 88 18340202995444428148
22393880 68 10665220484263104793
22950370 63 18409459084861634070
231179 274 11600007643546988542
23184049 59 18060420217972292471
23227448 37 9294701200228874123
23382010 3 11025799825071255853
23402539 116 14490464249535064180
23402655 69 10809331244175093063
23559900 14 18263917749016983462
25 1 9006791903084517933
26918003 58 18334005082136089437
2838139 119 11095888129069456451
341906 21 13110958717017674630
3737641 26 18264496087480264402
474 4 11959739282750011179
5104073 3 18198894822047220650
5924683 9 17916862543228908919
602551 16 17748828535593091658
7097593 13 18127133193926181949

> <PUBCHEM_SHAPE_MULTIPOLES>
381.21
10.33
2.17
1.17
1.11
0.3
-0.02
-5.21
4.4
-0.1
0
-0.6
-0.02
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
843.507

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$