6437352
  -OEChem-10091905303D

 47 48  0     1  0  0  0  0  0999 V2000
   -5.5115    1.0002   -0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -1.9391   -0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.2547    1.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -2.1821   -0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    2.1906   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287   -0.7232   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600    0.5955   -0.9167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4691   -1.2413   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.7486   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136   -2.4476    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    2.0923    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -2.9707   -0.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6538    3.0412    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -4.1322    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    2.4169    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -0.2850    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    1.1052    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -1.2115    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    1.7295    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.8353   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    1.9278    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    1.3770   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -0.0018   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -1.4818   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -0.6093    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374    0.4029   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   -1.5138   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -0.4537   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824    2.6499   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    1.5037   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930   -2.1624    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -3.2549    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    1.1853    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114    2.5561    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -3.3445   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    3.3395    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    3.9628    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -4.4821    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -3.8381    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -4.9702    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930    1.8061   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    2.5304   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    1.5839    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    3.0079    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -0.4340   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -2.6580   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    1.6448   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 41  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 46  1  0  0  0  0
  5 22  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6437352

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
12 0.28
13 0.14
15 -0.29
16 0.09
17 0.03
18 0.63
19 -0.18
2 -0.43
20 0.08
21 -0.15
22 0.08
23 -0.15
3 -0.57
4 -0.53
41 0.4
42 0.15
43 0.15
44 0.15
45 0.15
46 0.45
47 0.45
5 -0.53
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 donor
1 5 donor
6 16 17 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12

> <PUBCHEM_CONFORMER_ID>
006239E800000001

> <PUBCHEM_MMFF94_ENERGY>
57.0898

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411128148187295503
10616163 171 18197496217170796065
10759866 29 18114174242095575088
108634 29 18342746251438198494
1100329 8 18052543166726942218
11578080 2 16700316754123164042
12035759 4 18340204072837706419
12293681 4 17755867768090445618
12403259 226 17330839535445063874
12788726 201 18060145314443673000
13140716 1 18340762646224767057
13402501 40 18339363071592595055
13583140 156 17312828164898004080
138480 1 17473823927382806687
13941206 138 18260272949348879482
14117953 113 16107260596091273485
14178342 30 17693077587984857472
14251745 187 18343015627091330377
14251757 5 18193847165336687764
14289585 56 17532099284948151996
14363568 33 16678677458834375489
14617045 38 18411703197264517333
14765038 42 18057627493193632169
14790565 3 18340776953225722529
14931854 50 18412820300714231229
15196674 1 18411697690889239821
15420108 30 16401142505265226354
17093844 170 18341885316553794024
17492 54 18408042918180454469
19591789 44 18339644421350524923
20101258 96 17398120824785781098
20775438 99 16547446275405141783
21141583 151 18272368702282483561
21634736 98 18413107251600274148
221357 26 18125436655900781279
23559900 14 18270960271554777072
2748010 2 17332516286049600058
2871803 45 18339918225890795525
3084891 72 18413101775464347626
5047190 48 15893050068218286441

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
8.28
4.32
1.02
1.24
2.51
0.17
-4.38
-3.24
0.82
0.65
0.05
-0.06
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.92

> <PUBCHEM_SHAPE_VOLUME>
250.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$