70579350
  -OEChem-05092409393D

 29 30  0     0  0  0  0  0  0999 V2000
    3.1713   -1.0557    0.1176 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    2.2355   -0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -0.5938    0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -2.1662    0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -2.5074    0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916    0.0845    0.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -1.1178    0.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -1.3910   -1.5431 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    0.1679    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    1.2809   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    0.3123    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    1.0700   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -0.1760    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    2.5553   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    1.5844   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -1.3668    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    2.7045   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -0.3991    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -1.2215   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -1.9224    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855    3.4534   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157    1.7337   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    3.6978   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927   -1.1708   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -2.2435   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985    2.0097   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -2.1960   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -1.3658   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -0.6971   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70579350

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
8
6
7
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.45
10 0.03
11 -0.01
12 0.05
13 0.03
14 -0.15
15 -0.15
16 0.62
17 -0.15
18 0.49
19 0.06
2 -0.53
20 0.37
21 0.15
22 0.15
23 0.15
24 0.42
25 0.42
26 0.45
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 -0.55
8 -0.98
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
6 7 9 10 12 13 16 rings
6 9 10 11 14 15 17 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>
29

> <PUBCHEM_CONFORMER_ID>
0434F49600000001

> <PUBCHEM_MMFF94_ENERGY>
38.5128

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.715

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18051697938284536998
10967382 1 18337672047803847497
11471102 20 18336259158171639285
11578080 2 17242144943489285756
11680986 33 18264490770077805233
116883 192 18342462512728976980
12553582 1 18409451349604753082
13140716 1 18264773336076728427
13221675 6 18409168817992124243
14178342 30 17908411799113728168
14252887 29 18202005395986901946
15196674 1 18410291454150972785
15375462 189 18186801336049259466
15442244 35 18411419518304653281
15536298 74 18342457079553123328
15848700 24 18342454833432901302
15848702 151 18131636664562303895
16752209 62 18262506001613960659
16945 1 18336826502050814073
17804303 29 18410018714715807533
18186145 218 18408039632804402959
20510252 161 18200311000864955912
20559304 39 18409729590629267504
20645477 70 18340203102402080839
20871998 22 18270122310248959100
20871999 31 18265628601825783156
21029758 11 18340759386450317801
21029758 27 18187656785965403925
21267235 1 18409455769400316434
21501502 16 18268148853937765943
21501925 9 18410846668704867784
221490 88 18190746525208507459
2255824 54 18335424624952071164
23184049 29 18410857697974973630
23184049 59 18411144644945786819
2334 1 17688873454999218001
23402539 116 18342164540751246807
23463225 33 18410011022313179944
23557571 272 18271528594490497918
23559900 14 18268421502936492728
2748010 2 18337381643606193173
335352 9 18410009906133412261
34934 24 18268142248267677604
350125 39 18337113376186927409
5104073 3 18339927120909854585
58051976 378 18265335191167124876
7364860 26 18270118049594357368
74978 22 18337956804230589299
81228 2 18195259827667756864
8809292 202 18187648058507501690
9709674 26 18340490057440718766

> <PUBCHEM_SHAPE_MULTIPOLES>
355.55
7.1
2.79
0.84
2.27
0.87
0.17
-2.73
0.19
-1.07
0.06
-0.06
-0.28
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.146

> <PUBCHEM_SHAPE_VOLUME>
197.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$