53299664
  -OEChem-04192412073D

 44 48  0     0  0  0  0  0  0999 V2000
   -0.5554   -3.8148    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -0.4528   -0.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993   -1.1115   -0.2649 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -0.2488   -0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -2.6930    0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -2.6889   -0.0344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   -2.4671   -0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.9494   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    1.7304   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069    1.5590    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964   -1.4703   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -1.4397   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -0.2724   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    0.9482    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -1.5629    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -0.3266    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.9841   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -1.5087    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    3.1210   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    2.9495    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    1.1061   -2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    0.7487    2.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    3.7306    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -2.7517    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.1961   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -0.2798    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358    2.1609    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2643    0.9049    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272    1.9151   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -2.4540    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    3.7447   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    3.4412    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -0.6679   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076    1.8592   -3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    0.4319   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    0.5498   -2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    1.3794    3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    0.0388    2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266    0.2051    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    4.8133    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    3.1459   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -1.2056    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143    3.0784    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.9520    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  2  0  0  0  0
 19 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299664

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 -0.14
11 0.27
12 0.19
13 0.44
15 0.44
17 -0.14
18 -0.14
19 -0.15
2 -0.22
20 -0.15
21 0.14
22 0.14
23 -0.15
24 0.77
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.15
3 -0.29
30 0.15
31 0.15
32 0.15
33 0.37
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.66
6 -0.17
7 -0.06
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
5 2 3 6 7 11 rings
6 13 14 15 16 17 18 rings
6 14 16 25 26 27 28 rings
6 4 5 12 13 15 24 rings
6 8 9 10 19 20 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
6

> <PUBCHEM_CONFORMER_ID>
032D49D000000001

> <PUBCHEM_MMFF94_ENERGY>
125.2486

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.793

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18271254824400754529
10670039 82 18263659501450575236
1100329 8 17761780967726795875
11582403 64 16157619517534159693
12107183 9 18048308956328598762
12390115 104 18340497694403923188
12788726 201 18263067972009475091
13140716 1 18263927631246381002
14142880 1 18341338846817090321
14251751 93 18408881824066580986
14713325 29 18409453608657376355
14790565 3 18409452479887611398
15021287 119 17312819382338717108
15119646 57 16845581910765453729
15183329 4 18409450268185292902
20775438 99 16183500285732811839
21236236 1 18411981386211042100
21279426 13 18270404876601245302
21623110 236 18337396062011995749
22907989 373 18270662217729308791
22956985 138 16529484721745994619
25019877 29 17487919997206192887
283562 15 18409443717833243395
350125 39 18411419526910256257
4197921 191 18188208818913773108
4214541 1 18410572916242697124
469060 322 18263372537146801553
497634 4 18201444704790606969
5081480 168 16768755554535387028
5104073 3 18408601453450659354
6287921 2 18262534610159316684
633830 44 18129098914341859798
6371009 1 18338218467008291308
79837 15 18260835946679037810

> <PUBCHEM_SHAPE_MULTIPOLES>
540.47
11.23
4.25
1.28
15.38
0.59
0.06
-5.94
-0.98
-3.18
0.01
-2
-0.82
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1218.808

> <PUBCHEM_SHAPE_VOLUME>
282.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$