60592318
  -OEChem-04252404363D

 48 48  0     0  0  0  0  0  0999 V2000
    4.7618   -0.4994   -0.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328   -1.4835    1.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435    1.6700   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    0.5790    0.4132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3558    0.3728    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    1.8655   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0031   -0.2903   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -0.4166    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    2.9205    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -0.9551   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -0.1161    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -1.1209    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751   -1.7910   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    0.2907   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651    0.4483   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -2.0435    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274   -0.6400   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -1.8859   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5263    0.4271   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450   -0.7919    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    2.5455    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918    0.0114    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322    0.9033    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286    1.3352    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794   -0.2501    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961    2.1946   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    1.7559   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321    3.0992    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    2.6271    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    3.8675    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558    0.9096    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -2.1444    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6658   -2.1788   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5447   -2.1446    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748   -2.2265   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    1.1566   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -3.0219    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -2.7448   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5026    1.5112   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0037   -0.0552   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669   -0.5750    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991   -1.8574    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    3.4505   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    2.0783    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    2.8252    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713   -0.1486   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2484    1.4550    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    1.0998    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60592318

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
30
17
15
21
19
25
8
7
9
20
29
3
22
24
27
23
11
10
26
6
4
2
28
18
5
14
16
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.03
11 -0.14
12 -0.18
13 0.14
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.15
19 -0.3
2 -0.57
20 0.42
21 0.28
22 -0.29
23 -0.3
3 -0.36
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.66
40 0.15
46 0.15
47 0.15
48 0.15
5 0.44
6 0.3
7 -0.28
8 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
6 10 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
039C90BE00000001

> <PUBCHEM_MMFF94_ENERGY>
70.9618

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18408881872107838976
11089746 13 18114180843455170479
11315181 36 18041005046281626953
11524674 6 13479137899624699345
11796584 16 15791738507750811578
12107183 9 17544478557431632707
12166972 35 18202002118789893992
12236239 1 17846781775785255294
12403260 363 18410296899768785377
13073987 5 18264493896972479771
14170010 4 18411419514642487236
14251764 18 18113056052229983140
14466204 15 18334296423254267232
14849402 71 18341894156003301240
15142383 8 16877937235910657126
15183329 4 17967257481650055070
15461852 350 18130790096480440542
19489759 90 18334577928063263555
21054139 6 18272364300242147135
21150785 3 16702299066213984494
21315763 129 18411139121349097948
21344244 181 11170185420790316056
21521721 280 8069731989553902182
21859007 373 17677033686137331380
22224240 67 18411132555156492346
23035841 295 9079115553282426268
23402539 116 18410013213674857407
23559900 14 18408321116423919297
335352 9 18408890646836982974
34797466 226 16917352545959963444
3545911 37 18041287616728296643
4325135 7 18273493473176988151
5104073 3 18189907413142144498
5283173 99 18040712572468547975
59755656 215 18040715844595700630
59755656 520 16370724859706840107
6371009 1 18407758135936449164
67856867 119 18410292553209017385
7226269 152 13045935799297398367
7495541 125 17417808465612884939

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
18.83
2.35
1.03
3.85
1.2
-0.04
1.44
-0.55
-0.53
0.24
-0.64
0.11
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.074

> <PUBCHEM_SHAPE_VOLUME>
264.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$