5147662
  -OEChem-04232405453D

 29 31  0     0  0  0  0  0  0999 V2000
   -2.3238    1.7979   -0.2092 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -0.3490    0.8174 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -1.1212    1.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -0.7003    0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    0.9154    0.5434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953   -0.7636   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    0.6691   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -1.6380   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217    0.6398   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -0.6043   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    0.5229    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    0.8656    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    0.0932    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    0.3285    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    0.3103   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566   -0.2817   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.6844   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249   -1.2038   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742   -0.6924    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196    1.4428   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663    0.7846   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -2.2399   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -2.2925    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    1.9108    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    0.7602    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    1.9356    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    0.6971   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -0.4054   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042   -1.1596   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5147662

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
12
19
41
7
35
38
21
36
11
44
43
23
22
28
9
39
34
4
37
32
6
3
13
5
31
10
25
30
33
26
8
18
17
27
2
20
16
42
40
14
24
29
15
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.05
11 0.44
12 0.24
13 0.57
14 -0.14
15 -0.15
16 -0.15
17 -0.11
2 -0.08
24 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.57
5 -0.49
7 0.18
8 0.18
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 donor
5 1 4 9 10 11 rings
5 2 14 15 16 17 rings
5 6 7 8 9 10 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>
3

> <PUBCHEM_CONFORMER_ID>
004E8C0E00000001

> <PUBCHEM_MMFF94_ENERGY>
39.0441

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 12685093704810697273
11089746 13 13840260412277565848
11128504 68 17676773149194454700
11287383 113 18130784590353342416
12236239 1 17530680996051168244
12390115 104 18198061366633341401
12730499 353 13695588823915523704
13675066 3 14620521107655316640
13685833 64 17346600798474343535
13955234 65 16629953434995532154
1420 369 15554174696574156284
14251757 5 17170693334391938595
14251764 18 13183017445712607899
14252887 29 15338846343949326204
14386348 63 17704071798034631838
14455015 7 17489874842542356951
14528608 73 16588306111239809462
17834072 33 17676487258869998759
17844677 252 18343867727254945729
17870717 6 18341900679735941599
1813 80 15410626895142856840
19141452 34 17131829910776042927
193927 3 16845024450307230372
1986462 14 18413389817308643937
20300324 65 18260832591924047821
20325693 3 18334296461876914965
20374829 77 18343862221085162229
20432913 95 15913330190950747654
204376 136 14562531781958731129
20645477 70 17346601872405779252
20871999 31 18409452457595526161
21267235 1 18336266834301603091
212916 134 9079119929590740373
21623969 137 16558752329934055246
2215653 11 17988918955876010637
22224240 67 15841256118146970618
22854114 59 11818990790303186376
2297311 6 18411704292385933437
231179 274 13984664763427080668
23175994 123 17489868263232910057
23366157 5 17389654194836948971
23402539 116 18186796980651636708
23557571 272 18343024341606607533
23559900 14 18341886437271382456
239999 70 17917992789705354086
26918003 58 15985104123937031591
3004659 81 18188207599069494042
351380 3 14908185231419467084
42 15 14045742625132316448
4325135 7 15068914091862319259
474 4 15430044270320179412
4990 188 18272088301099941642
5281201 14 18131351921020847056
542803 24 16443344265104035053
543368 44 16878233055450584165
5924683 9 8141786271639567537

> <PUBCHEM_SHAPE_MULTIPOLES>
341.72
13.38
1.34
1.22
1.61
0.08
-0.2
-3.4
-3.63
-1.26
0.02
1.55
-0.04
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.901

> <PUBCHEM_SHAPE_VOLUME>
197.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$