60196435
  -OEChem-04232407133D

 51 54  0     1  0  0  0  0  0999 V2000
    1.4841    0.1007   -1.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.0054    0.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    2.5015   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -4.6728    1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    1.0117    2.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -0.6697   -1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    4.4624    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912    0.4512   -1.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -2.5597    0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -0.3767   -1.7494 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.3642    4.3648   -1.2310 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.8946    0.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9102   -2.5993   -1.0025 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5786   -0.3737    0.1296 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3909   -1.7817   -2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    0.3754    0.9717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8581    0.3595    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -0.0222   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058   -3.6893    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    1.8394    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    0.6762    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.0838   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -3.6060    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -0.2107   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    0.6201    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370    0.2410   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852    0.2161    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    3.8314    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    0.1773   -1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590    1.3170    2.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -2.3739    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -3.5675   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -1.8402   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -2.1978   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -0.1336    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    1.8972    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    2.3398    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -0.3812   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -4.3831    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -2.6325    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -3.7616    2.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    0.8545    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.3829    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    0.0585   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    1.2792    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -0.1334   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    1.5746    3.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    0.4467    2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    2.1980    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    5.3388   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    3.8010   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  5 30  1  0  0  0  0
  6 24  2  0  0  0  0
  7 28  2  0  0  0  0
  8 29  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 28  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196435

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.26
10 -0.49
11 -0.8
12 -0.05
13 -0.05
14 0.65
15 0.46
16 0.14
17 -0.14
18 0.1
19 0.57
2 -0.43
20 0.28
21 0.08
22 -0.15
23 0.06
24 0.66
25 -0.15
26 0.09
27 0.06
28 0.78
29 0.42
3 -0.43
30 0.28
31 0.1
32 0.1
38 0.15
4 -0.57
42 0.15
46 0.06
5 -0.36
50 0.37
51 0.37
6 -0.57
7 -0.57
8 -0.57
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 11 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 1 10 14 16 17 18 rings
6 17 18 21 22 25 26 rings
7 1 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0396865300000001

> <PUBCHEM_MMFF94_ENERGY>
113.794

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17912945897477752498
10675989 125 17468464929373877653
10764073 3 15323445642881025253
10930396 42 18121182534434720720
1100329 8 18339912844085224902
11578080 2 17752494418844740677
12156800 1 16177414458992090653
12633257 1 17981080631659913171
12788726 201 17330556445628734549
13149001 5 18266462181995179860
13583140 156 16950569912952580416
13911987 19 18187941555582665454
13965767 371 17340980979432445185
14955137 171 17843716350447226768
15420108 30 17342390579236113113
15439362 3 18266728271962355652
16945 1 18186812352708964710
18681886 176 17059472137363323117
20691752 17 18269570342458413334
21421861 104 17689157811899140635
23419403 2 18049733106721471767
23558518 356 18130240362125415449
238 59 18410009949172794691
283562 15 18194962946912711896
3178227 256 18409448107315596131
34934 24 17843693166334932817
350125 39 17687756347323395184
394222 165 18199448009313286475
4340502 62 18261669298856289727
57527306 92 17845635015290892700
9999458 23 18337938082715813197

> <PUBCHEM_SHAPE_MULTIPOLES>
555.49
6.69
4.89
2.16
2.5
0.44
-0.47
1.82
1.46
-2.84
-1.82
1.89
-0.15
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1205.516

> <PUBCHEM_SHAPE_VOLUME>
300

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$