2737986
  -OEChem-09192610383D

 36 38  0     0  0  0  0  0  0999 V2000
   -2.9344    1.7197   -0.7754 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -1.0922   -0.4159 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    1.6190   -0.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.5124   -0.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -1.8020    0.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976   -0.3952   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332    1.1625    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    0.0420   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    2.1002    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077   -0.2741    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -1.7507    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.4282   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -0.1870    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -2.9216    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    1.0938    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493   -1.1358   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    0.4708    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    1.4217    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044   -0.8079   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    0.8211    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053    1.5343    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8763    1.1976   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621    3.1287    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    2.0723    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781   -0.3063    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0313   -0.8616    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -3.1894   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -2.7869    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -3.7877    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    1.8526    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659   -2.1370   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.4175    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -1.5574   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558    0.5939    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9165    0.2610   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052    1.8850   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2737986

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.33
10 0.23
11 0.37
12 0.62
13 0.12
14 0.06
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.33
20 0.14
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.11
5 -0.51
6 0.03
8 0.2
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 acceptor
5 4 5 6 11 12 rings
6 1 2 7 8 9 10 rings
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0029C74200000002

> <PUBCHEM_MMFF94_ENERGY>
77.8848

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187367644430041096
10411042 1 17833550481070887227
10493431 412 18410014304259076725
11405975 8 18337385045800124858
11595378 159 17458613480702505856
12107183 9 17693098461572921147
12390115 104 18270412589787800921
12403259 415 18261392178817733125
12596602 18 16588029038678897921
12788726 201 17703512073849817264
12916748 109 18410578366028759529
13140716 1 18046070625405635763
13533116 47 17703792466737549910
13544592 145 18270410395112176150
14251764 18 18334008398752668778
14341114 176 18412550885610002537
14790565 3 18409455764836622573
15042514 8 18191028018030134763
15196674 1 18410854335078923350
15209294 21 18341896264699582113
1813 80 16950286195623133628
18186145 218 18339354180324587749
19141452 34 18339643437845641070
19591789 44 18264205807688162671
19784866 170 18261395491055143389
200 152 17346597499949912086
20510252 161 18413106139224707177
20645477 56 18409164424134838524
20645477 70 17417820509133985910
21033648 29 18339066130038472305
21236236 1 18341048605675127863
21267235 1 18336551606879611366
21279426 13 18269839701084449372
21421861 104 17896307044498449274
22224240 67 18409173186912588585
23402539 116 18343014510716039239
23402655 69 18130783460797912644
23557571 272 18342745151968664622
23559900 14 18341892966565761806
2916195 48 18343578546990556048
293599 30 18411700963227090281
3004659 81 18335986373037634974
335352 9 18411418380792564798
34934 24 18410289225073794474
350125 39 18409731777158134717
3545911 37 18413109472519988936
4073 2 18261395607093354202
4214541 1 18411980282119642876
474229 33 18408604751795338923
495365 180 17346305025746573058
5104073 3 18408879629670752202
542803 24 17775283863383298788
59755656 215 18342464703732003758
59755656 520 18335136492470518735
633830 44 18271519793532796663
69090 78 18341609347419331607
9709674 26 18341897398439462982
9996256 80 18342455958835879295

> <PUBCHEM_SHAPE_MULTIPOLES>
403.46
12.74
2.31
0.76
7.03
0.73
0.02
-4.7
-1.57
-1.79
-0.11
-0.32
-0.09
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
840.281

> <PUBCHEM_SHAPE_VOLUME>
230.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$