60192898
  -OEChem-04192415463D

 52 55  0     1  0  0  0  0  0999 V2000
    3.6769    1.5396    1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    2.4239    2.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    1.2591    1.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    0.6799    0.0693 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -2.5981   -0.9779 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    0.2645   -0.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7973    1.3008    0.5906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3193   -0.0784   -0.9609 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2981    0.0143   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    0.8206    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045    0.2861   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    0.4625   -1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626    0.0502   -1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.8711    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    1.1782    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -1.4758   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -1.1099    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -1.6682    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -2.1459    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -0.2948   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -2.7043    2.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -2.9432    1.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    0.8603   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160   -0.6782   -1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194    1.6320   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    0.0935   -2.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    1.2487   -2.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    2.4536    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    0.8086   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628    2.3249    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    0.4033   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -1.0655   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    1.3077    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388   -0.4191    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -0.0955   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353    1.5358   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.9947   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862    0.6914   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    0.4107    2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    0.9941    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -1.5251    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    2.3253    3.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -2.3466    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -3.3256    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161   -3.7499    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.5750   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516    2.5407   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999   -0.2048   -3.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588    1.8488   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    2.6195    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167    2.3486    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    3.3267    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 42  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 16  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192898

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
4
10
8
6
2
9
12
3
13
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.58
14 -0.11
15 0.28
16 0.38
18 -0.15
19 -0.15
2 -0.68
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.28
3 -0.36
4 -0.51
41 0.15
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.56
6 0.11
7 0.22
8 0.41
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
4 4 6 7 8 rings
4 9 11 12 13 rings
6 14 17 18 19 21 22 rings
6 20 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0396788200000001

> <PUBCHEM_MMFF94_ENERGY>
102.2756

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18114476578250837681
105312 117 17967248693693521014
11578080 2 17898041008241567766
11582403 64 17048173654365379801
12166972 35 15482661412094415693
12236239 1 15698012846074129950
12788726 201 17557999346434042104
13464514 151 18342178821401273162
13944108 23 16399729623886563777
14294032 229 17676761021087714311
14713325 29 17386301998252267059
15131766 46 16483319415608821489
15163728 17 17604701158436713397
16752209 62 17461137006312798627
20775438 99 13248816679352679885
21033648 144 18187649171421386292
21033648 29 18201439242114400880
21756936 100 18341621373918435385
22393880 68 17275092916836381309
22907989 373 17679302129097098431
23493267 7 18186806915375423930
350125 39 17894634785896259171
392239 28 13985820354327387365
4015057 19 17988075711972623680
469060 322 17313112981939304851
57527295 17 18201152170199418615
59755656 215 18410293653206474551
59755656 520 18409455756763029187
70251023 43 17345178099273877327
7226269 152 18409727336008937648
9981440 41 17698409429448259377

> <PUBCHEM_SHAPE_MULTIPOLES>
548.66
10.42
2.81
2.54
10.46
2.41
-1.79
-7.61
1.63
-3.23
1.19
-0.41
-0.57
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1191.814

> <PUBCHEM_SHAPE_VOLUME>
298.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$