49719832
  -OEChem-05072413023D

 31 33  0     0  0  0  0  0  0999 V2000
   -1.9800   -1.7026    0.1783 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377   -0.3371   -1.0151 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868   -1.8079    0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.9741   -0.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    0.7173   -0.3715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -0.9581   -0.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    1.8257    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    1.9680   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    0.5117    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    0.7229   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711   -0.4972    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.7219    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -0.5108   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -1.1176   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -0.2276   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -0.4078   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    0.2315    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796    0.7868    1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201    0.5508    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471    1.8541    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835    2.6779    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    2.1499   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    2.8275    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7641    0.5100   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    0.4211    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -1.9551   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -1.9721    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -1.5207   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.2993    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.3316    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4370    0.8572   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49719832

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
51
43
24
27
40
55
38
35
52
21
28
41
14
25
48
46
53
34
22
19
39
37
32
54
50
8
18
30
10
15
44
31
45
2
7
17
12
16
20
49
29
23
36
26
6
47
11
33
13
5
4
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.05
11 -0.05
12 0.59
13 0.44
14 0.24
15 0.57
16 -0.14
17 -0.15
18 -0.15
19 -0.11
2 -0.08
26 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.57
6 -0.49
8 0.18
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 6 donor
5 1 5 10 11 13 rings
5 2 16 17 18 19 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
18

> <PUBCHEM_CONFORMER_ID>
02F6AA1800000001

> <PUBCHEM_MMFF94_ENERGY>
24.7315

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340480166911504856
10912923 1 17312825983022500982
11315181 36 17967254225553206701
11796584 16 8286202747423418308
12107183 9 17465649096894964424
12236239 1 17458062672937751622
12390115 104 18200042733260865833
12403259 415 18060419123177546890
12507557 5 18408042909891141789
12596602 18 17894627063318169048
12616971 3 16732995218953229455
12730499 353 17918279749329370110
13073987 5 18335702706509271610
13403585 85 18411697703410307249
13533116 47 18271526373813622894
13685833 64 12107792890963435409
13914758 101 16081356433301349383
14251732 16 18337673121788102304
14251764 18 18040158426934319683
14341114 176 18131635595231342104
14933364 13 18343867719176180964
15042514 8 18192999438099743363
16079462 125 18272642429101171368
17844677 252 17560808697253183624
1813 80 16226052146025922958
18927931 339 18409734001977639447
19489759 90 18333731316857608355
20281389 69 18408884005973589096
20645477 56 18202280307757705831
20645477 70 17060348375338198190
21033648 29 17917699215330978616
220451 1 16153432748674569370
2303208 19 18059870458217202982
23402539 116 18335135410571010847
23557571 272 18342469131352545614
23559900 14 18411133671378523273
2916195 48 18272927228477365520
300161 21 18333726888466887671
34797466 226 18059026085274915612
3545911 37 18272654541325515222
4073 2 18187932820047135226
4214541 1 18408888429773891389
441001 317 18272371932451181713
5104073 3 18337676295632226379
542803 24 14764630810984166750
67856867 119 18041566965169032948

> <PUBCHEM_SHAPE_MULTIPOLES>
377.01
16.24
1.65
0.94
10.71
0.1
0.11
2.94
2.43
-2.23
0.07
1.11
0.08
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.47

> <PUBCHEM_SHAPE_VOLUME>
216.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$