49783214
  -OEChem-04262408423D

 41 42  0     0  0  0  0  0  0999 V2000
   -7.3758   -0.6186    0.4411 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -0.3252   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    1.6770    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -0.2592   -0.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414    0.5596   -0.4854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -0.1549   -0.5267 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    1.3689   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    1.4818   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    0.8248    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    0.1918   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -0.4555    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.4983   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992   -0.9962    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    0.7793    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   -1.2375    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.2731   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -1.2764   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    0.6135    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306   -1.3928   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.4971    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0619   -0.5061    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    2.3750    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    1.7563   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    2.2901   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    1.5873    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    0.6392    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    0.3531   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -0.6147   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -1.2725    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -0.7641    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.2481   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -1.9330    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -0.2476    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -0.3181    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5796   -1.6039    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -1.9864    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -0.8359   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826   -1.9738   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    1.4146    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050   -2.1738   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8177    1.1866    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49783214

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 0.3
11 0.3
12 0.57
13 0.06
14 0.69
16 0.12
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.19
3 -0.57
31 0.37
37 0.37
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
5 -0.73
6 -0.55
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
6 16 17 18 19 20 21 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02F7A1AE00000001

> <PUBCHEM_MMFF94_ENERGY>
40.718

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16271918321107848026
10299344 5 18260551116868112003
10354089 29 12823297901206251156
10591671 39 11242261740109570465
106641 1 16343695560585771554
10670039 82 12468626205925079726
10753850 27 18040429980362509808
11724838 91 13110953245672412253
12236239 1 18334017181016939521
12596602 18 16343701032548673722
12670543 26 14418129591631251240
12730499 353 14417854739214926296
13073987 5 16414929543294975099
13403585 85 16343705413483277313
13533116 47 18333449872320650232
13668630 136 17385725807352268523
13685833 64 18259983777679478442
13862211 1 18187362112970826690
14123256 10 12324241676771795579
14251752 14 18186798046173064229
14251764 18 18201999957967344604
14341114 176 15841552968610429866
14528608 73 11314310568039878991
15183329 4 14634863116027373864
15348495 7 16558177319359298275
15475509 35 18268413678297481418
15716309 27 18342173371172280786
17857418 61 18411981368994353687
19489759 90 17203895158962533203
19784866 140 17022618663178403924
19784866 240 18114181917254886768
200 152 17822011995141180764
20526848 3 10735872898372991250
21267235 1 18187086148078311169
21521239 73 16081366320321268394
21637258 2 18261384538571826080
22061861 79 16588023519634989587
221357 26 15936406745257901084
22224240 67 15339110248056424110
23035841 295 18408040710656759883
23198884 109 16153426134656912157
23522609 53 18118996682831742420
23559900 14 17168431583270526093
26918003 58 16487258781187371815
29717793 49 17603305934210689102
3004659 81 18342187690767572796
3411729 13 17630599236302737464
3472631 163 9150878504285378162
34797466 226 14634876357385329823
351380 3 18334290967959862547
46194498 28 16008750221331400870
465052 167 18187369847679568526
5104073 3 17630894996366437563
559249 180 18411135819246805855
59682541 52 12252173031983774816

> <PUBCHEM_SHAPE_MULTIPOLES>
398.21
18.93
1.39
1.24
2.26
0.15
0.08
-9.83
-2.09
-0.43
0.01
-0.74
0.05
-1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.279

> <PUBCHEM_SHAPE_VOLUME>
226.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$