60193315
  -OEChem-04182401593D

 52 55  0     1  0  0  0  0  0999 V2000
    4.1817   -1.2884    1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -2.3160    3.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879    1.7740   -1.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -0.7345    0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -0.5876   -2.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -0.7629    0.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1816   -1.6941    0.9229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0643   -0.0137   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9813    0.5895   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499   -0.5674    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    0.9795   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.0255   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277    2.4403   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -1.3614   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -1.8280    2.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -0.3320   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -0.6966   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -2.5939   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -1.2641   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    0.5844    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -3.1616   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -2.4965   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    1.7754   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    0.6166    1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    2.9988    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    1.8400    2.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.0311    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.0436   -2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -0.1255    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -2.6637    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    1.0618   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    0.4193   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766    0.8038    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523    0.5695   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    2.5079   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    2.1483    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410    2.7406   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478    3.1955    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -0.8656    2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -2.5295    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -3.1391   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -2.3952    3.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -0.7597   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -4.1183   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -2.9378   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -0.3021    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    3.9649   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    1.8651    3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    3.9831    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    2.8532   -3.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    3.5861   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    3.6343   -2.1853 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>
60193315

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
22
21
19
15
18
6
2
25
14
8
13
12
4
17
23
3
16
20
5
11
9
7
10

> <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>
03967A2300000001

> <PUBCHEM_MMFF94_ENERGY>
92.1636

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17410535037487071869
10871710 139 18261388987878675637
11578080 2 16985229787487132612
11640471 11 18263921051435345091
12107183 9 18125724479171464826
12173636 292 17917146079325230153
12633257 1 18268430144621506940
12655364 131 17389066046599968346
12788726 201 18271517706174019771
13583140 156 17533500023679529121
13965767 371 17975152954105732789
14142880 1 18409738352684473581
14713325 29 17846229902778915038
14955137 171 17615988611658811170
15163728 17 18057631865691541148
17974551 9 16013820932361079345
18785283 64 17480319876608212051
19930381 70 16980108502753911217
20642791 239 18191849327550995285
21033650 10 18197803127307720108
22907989 373 18129362891621839063
23557571 272 18059299888828073375
376196 1 16883830424678023341
392239 28 17898597481304770393
469060 322 17676777573253700233
57527585 103 17462304734679023706
621550 5 16628839719236330827
7808743 9 18131361773396054697

> <PUBCHEM_SHAPE_MULTIPOLES>
548.66
8.34
3.91
2.48
11.44
1.09
0.65
3.86
-0.33
-3.46
-0.29
-0.95
-0.26
-2.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1188.27

> <PUBCHEM_SHAPE_VOLUME>
300.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$