4482981
  -OEChem-05191310363D

 34 35  0     0  0  0  0  0  0999 V2000
    4.8911   -1.7872    0.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -1.2760   -1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    0.8857    0.4183 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.9970    0.4767 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338    0.0713    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    0.5651    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    1.3237    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    1.9272   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    2.4091   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    2.7187   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -1.0557    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492   -0.2612   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714    0.1686   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -1.1485   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    0.2137    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -1.5608   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166   -0.1989    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7925   -1.0863    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -2.9055   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    0.7097    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -0.3254    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -0.2963    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    2.1145   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    3.0204   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    3.5629   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -0.2419   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -1.5272   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729    0.9055    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4954   -2.2518   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7975    0.1705    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8215   -1.4076    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -2.5668   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -3.6180   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409   -3.4003    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
4482981

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
15
8
2
18
21
17
20
14
19
16
22
10
5
4
11
6
12
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.43
10 -0.15
11 0.66
12 0.09
13 0.3
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.06
27 0.15
28 0.15
29 0.15
3 -0.21
30 0.15
31 0.15
4 -0.63
5 0.55
6 0.21
7 0.18
8 0.21
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 4 acceptor
6 12 14 15 16 17 18 rings
6 3 6 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
004467A500000001

> <PUBCHEM_MMFF94_ENERGY>
50.3919

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17916594270865205753
11128504 68 12468635041104830219
12107183 9 18198352753951063833
12403259 327 16200422598522501466
12596602 18 16773794839632440258
13073987 5 18271528710365119897
13167823 11 18341895242555277459
13464513 79 18411981352131092994
13533116 47 18341048635760608307
13551218 46 18343301470598582431
13583140 156 16343409605752566721
13911852 28 18338231540514726630
13955234 65 18267585891363771960
14178000 29 18408323263844270068
1420 369 18413386518942520250
14251732 14 14418428710576266033
14252887 29 18336539495435957288
14767858 380 18114198415073785766
14863182 85 18337107986298064908
15342816 4 18335987450741857102
17539 30 17971465196554269996
17818456 19 18059023757091781729
17844677 252 17604144917807997989
17857418 61 18131627915840489823
17959699 21 10665218251012213423
1813 80 18409174285543527612
18186145 218 17168139083392244105
18222031 100 18335696131235724536
19141452 34 18053948351077266096
193927 3 18261115161995814169
19784866 240 18411704266125389401
20281475 54 18270960271279814245
20388580 30 18334297569688684340
20645477 70 18114459071399695185
20693207 138 16950854716449869961
21728266 224 17274533356466763831
22224240 67 18198895002578999176
2838139 119 11530775807715664262
29717793 49 18337102458643220661
3004659 81 18130799978909953741
312423 11 18261121789674268205
314194 84 18409453591788470530
3421961 26 18410854374013359816
3472631 163 11531023168025670779
34797466 226 16081658884597705335
351380 3 18410855434532977186
4463277 69 18413384332862130644
46194498 28 17385724750521139412
465052 167 18411706486602830686
5104073 3 17917437574845823219
5207 123 18409162182278091245
5281201 14 17603860152554061917
559249 180 18343018849150076587
573450 72 17775289395928832729
633830 44 17749381616286503985
7064713 232 17132111342550269279
7164475 11 18410013238722961965
7808743 9 9942936976925727206
7970288 3 18336261241574520354
8863177 126 17750813201689981963
90127 26 17458337581384506381
960060 61 17968101944749674228
9841814 1 17822559599429953896
9971528 1 18409725192303311656

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
13.26
2.74
1.06
6.84
0.06
0.01
-11.37
-0.84
-4.44
0.81
0.45
-0.01
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.501

> <PUBCHEM_SHAPE_VOLUME>
206.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$