4237220
  -OEChem-04192409083D

 37 39  0     0  0  0  0  0  0999 V2000
    5.5724   -0.8462   -1.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557    0.5670    0.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -1.2676    0.0124 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3280    0.3910    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    0.0272   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -0.6145    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -1.9373    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579   -2.2372    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    1.7417    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252    0.9983   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -0.3450    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -1.6973   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.7060   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    2.3351   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -0.3858   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.1429   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -0.6145   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447    0.5681    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -0.3790   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    0.8032    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    0.3297    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -2.7355    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245   -3.2550    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    2.0758    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692    0.7632   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -0.1166    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -1.4461   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171   -2.7783   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535   -1.1992    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    3.7490   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827    3.0901   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -0.6435   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894   -1.1701   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.9683    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    1.3592    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -0.3342   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773   -0.0847    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 36  1  0  0  0  0
  2 21  1  0  0  0  0
  2 37  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  3  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  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 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
4237220

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
3
6
2
7
4
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.53
10 -0.15
11 -0.18
12 0.49
13 -0.15
14 -0.15
15 -0.18
16 0.03
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.21
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.45
5 0.36
6 0.03
7 -0.15
8 0.21
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
6 16 17 18 19 20 21 rings
6 3 4 5 6 7 8 rings
6 4 5 9 10 13 14 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0040A7A400000001

> <PUBCHEM_MMFF94_ENERGY>
76.9946

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.406

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18266718282595140042
10411042 1 18047472520370478971
10498660 4 18336260150399067249
10670039 82 18114185211684707342
10680689 15 18335991921206674411
10912923 1 17095242540454368706
10937287 8 17689714160910684673
11089746 13 17458345260690943188
11315181 36 17603586369789476650
12107183 9 17683508551499778994
12236239 1 17312818282135609322
12390115 104 18197503931233045721
12403259 415 18059851792246876672
12596602 18 16226058785528481913
12616971 3 16298387955344538412
12788726 201 16953119778938547194
13073987 5 18334008376692653354
13402501 40 18273495684388852121
13403585 85 18410005580943258384
13583140 156 18060415824579522702
13760787 5 15626222420592543488
14573314 32 18412827967288635878
14790565 3 17764873490314793049
15042514 8 18191590963799495163
15961568 22 18117555343948199012
17844677 252 18409452513820426344
18927931 339 18336269028576489919
19489759 90 18334855025983061282
200 152 16200433554767568594
20645477 56 18409168775411618977
20645477 70 17203335477363433358
21033648 29 17917698115766791640
21033650 10 18043835116471456564
21065201 7 18410009940414217698
21267235 1 18334862770526735179
21792961 116 18060146432163278540
22061861 79 17560806502841101526
22122407 14 15140966132196479719
22393880 68 18341899541638777614
2297311 6 18410581707951198183
23402539 116 18335695057530869215
23557571 272 18413672430446270441
23559900 14 18342457002692026906
3268164 11 18335692849901822533
3298306 158 18201439130103054934
341906 21 18334006181937952144
34797466 226 18200327627247841716
3545911 37 18411420579077107825
4214541 1 18409729547521215576
441001 317 18409727352640057032
5104073 3 18335703780251024778
5281201 14 18202006542743208928
5283173 99 18341330007210165720
542803 24 17167865266173072646
573450 72 18113889455794115946
6327066 14 17897432901450701453
90127 26 18334584568156686320
9981440 41 18187086131189249227

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
14.03
2.23
1.02
13.84
0.57
-0.1
0.36
-1.99
-4.28
-0.08
1.37
-0.05
1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.832

> <PUBCHEM_SHAPE_VOLUME>
224.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$