60193417
  -OEChem-05042407503D

 49 52  0     1  0  0  0  0  0999 V2000
    4.3382    0.3455   -1.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -1.2752    2.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    0.8696   -1.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    0.0343   -0.3422 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343    1.0192   -3.5152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.0326    0.7178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2947   -0.2156   -0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2487    0.8823    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -0.4656   -1.3750 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6545    1.4072    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    0.0892    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    0.3935   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -1.3054   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -1.2142    1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    0.3579   -2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -1.0071    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -2.6124   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -2.0156    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    0.3431    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -3.6210   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -3.3226    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533    1.2361   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651    0.7457    1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    2.5320    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    2.0418    2.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    2.9349    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    1.8551   -2.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    0.9146    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    0.7635   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    1.3927    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -1.4947   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    2.2457    1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297    1.3915   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982   -0.8095    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768    0.0416    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -1.0832    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -2.1709    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -2.9096   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -2.0361    3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -1.8016    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838   -4.6399   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374   -4.1082    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412    0.0627    2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143    3.2822   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    2.3548    3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    3.9436    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    1.3928   -3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    2.7129   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    2.1498   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193417

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
14
33
28
11
39
9
26
29
22
31
21
27
38
36
37
16
41
6
24
30
20
18
7
34
8
19
23
10
35
32
5
40
3
12
13
2
15
4
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 -0.2
11 -0.2
12 0.63
13 -0.11
14 0.28
15 0.38
17 -0.15
18 -0.15
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
3 -0.36
30 0.1
32 0.1
33 0.1
34 0.1
35 0.1
38 0.15
39 0.4
4 -0.51
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.56
6 0.22
7 0.11
8 -0.1
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
4 4 6 7 9 rings
6 13 16 17 18 20 21 rings
6 19 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
03967A8900000001

> <PUBCHEM_MMFF94_ENERGY>
90.0507

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17405766507033678897
11578080 2 17699609984603130628
11640471 11 18187363190696212979
12107183 9 18267015047792899146
121448 382 18202275888457735237
12160290 23 18193019177521197831
12173636 292 18199765664920529377
12422481 6 17751060441814509746
12788726 201 18048327922572049882
13009979 54 17899139592182924222
13134695 92 16684299734676396425
133893 2 17761213216042031663
13583140 156 17845922040093096986
13965767 371 17972606476332550849
13994607 96 17988919028321067148
15238133 3 15358541809173667980
20600515 1 17769674314384262355
21033648 29 18263648359809796732
21033650 10 18193021364091658716
22149856 69 17906485168356546409
22182313 1 16988300758540745348
22907989 373 18201439237407976685
22956985 138 16320893106902691842
23419403 2 17484784258989156587
23557571 272 17986694712050120684
23559900 14 17916598544642722822
3633792 109 18049135814409628775
4409770 3 18199738292941302255
460360 51 18334575694670343786
469060 322 18115604767243250899
57527585 21 17345481555625112345
5845 1 10420675268693959907
9862522 239 17822562816011766372
9981440 41 17632005373575968502

> <PUBCHEM_SHAPE_MULTIPOLES>
528.08
8.79
3.34
2.61
12.19
1.74
1.63
-5.34
-0.97
-4.8
-0.91
0.13
-1.03
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1144.935

> <PUBCHEM_SHAPE_VOLUME>
288.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$