2744619
  -OEChem-09192611073D

 38 40  0     0  0  0  0  0  0999 V2000
   -0.6036   -0.2080   -1.4475 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    2.6422    1.3697 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    1.4183    1.2192 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    2.6224   -0.4765 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -1.9987    1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -0.9001    0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -2.5746    1.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -2.1223    0.4080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -1.3070   -1.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    0.0914   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    1.0488    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165   -0.5816   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624    2.0736    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    0.4448   -1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    1.4005   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -1.1490   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.8353    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -0.2729   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    0.6830    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    0.5708    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    1.8164    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -1.3833   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -0.4792   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    0.6898   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    0.5014    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    1.5704    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -1.2055   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -1.2543   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043    2.6990    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    2.7410   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    1.0184   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -0.0705   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310    2.1632   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6320    0.8471    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -3.3459    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551    1.2885    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260   -0.5869    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -2.2201   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 16  2  0  0  0  0
  9 18  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2744619

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.24
10 0.3
16 0.65
17 0.69
18 0.41
19 -0.14
2 -0.34
20 -0.15
21 1.16
22 0.16
23 -0.15
3 -0.34
35 0.37
36 0.15
37 0.15
38 0.15
4 -0.34
5 -0.57
6 -0.42
7 -0.37
8 -0.51
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 7 donor
1 9 acceptor
5 6 7 8 16 17 rings
6 10 11 12 13 14 15 rings
6 9 18 19 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0029E12B00000001

> <PUBCHEM_MMFF94_ENERGY>
44.0905

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411412904028936189
10759866 29 18338515218867162707
11578080 2 17823970148336361957
12236239 1 18410013234770106935
12553582 1 18201990050216498543
12788726 201 18273215266665290673
13009979 54 18053654785941736522
13224815 77 18336259068066866877
13782708 43 15123225585323663303
14251751 93 18201724998735882876
14251757 17 17201943443770706828
14341114 328 18412826884914653275
14787075 74 18195523916384874549
15183329 4 18114474405572295478
15375358 24 14562531777631958991
15848702 105 18341332270900166592
17492 54 18336252553124062751
18222031 100 17560219445516193127
204376 136 17749110036434512478
20510252 161 17683248323884796346
21524375 3 18408045104698382446
21857420 4 14972023108134792228
21864079 5 18339925917828588912
221357 26 17989212559634870580
22393880 68 18337392617500764364
23559900 14 17772190804199567703
23566358 27 18194125118440897615
2637199 183 18411992338525431022
2871803 45 18412258454308986869
312423 11 18336826377428281690
34934 24 18411980235613604469
350125 39 18115018602933708198
3797600 57 18272929418778733081
392239 28 18264218078652145731
469060 322 17096943575116291947
474 4 18187088403136816364
5486654 2 18334860571234467263
59755656 520 18188206610926368190
7097593 13 17686895025775740715

> <PUBCHEM_SHAPE_MULTIPOLES>
429.56
9.7
2.61
1.41
1.33
0.35
-0.01
2.34
-2.25
0.03
1.17
0.46
-0.34
-1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
908.405

> <PUBCHEM_SHAPE_VOLUME>
242.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$