2797118
  -OEChem-05201308323D

 41 42  0     1  0  0  0  0  0999 V2000
    4.1480   -3.0553    0.1839 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -3.2753    1.4757 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -3.5125   -0.6751 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    1.3471   -0.4898 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    2.6314   -1.6082 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    2.8761    0.5439 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -1.0015    0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.9732    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911    1.1011    0.3654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0534    1.6517    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    0.3382   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    0.2163    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    0.5108    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    2.6105    1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    0.4016   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -0.3977    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    1.4219   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.8434    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    0.9661   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.2992    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -0.3944   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -0.2988   -2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8604   -1.0982    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387   -1.0488   -1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191   -2.7541    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    1.9332   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    1.9654   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606    2.2058    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    0.8560    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952    1.9797    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    3.0675    2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    2.1149    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    3.4179    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    0.9806   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -0.4866    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    2.4826   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526   -1.5972    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -0.7497   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5428   -0.2613   -3.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4893   -1.6877    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9868   -1.5956   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 22  1  0  0  0  0
 15 34  1  0  0  0  0
 16 23  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2797118

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
15
8
12
3
14
6
7
13
10
4
5
9
1
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.34
11 -0.14
12 0.57
13 0.12
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.34
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 1.16
26 1.16
3 -0.34
30 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
5 -0.34
6 -0.34
7 -0.57
8 -0.55
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 7 acceptor
1 8 donor
6 11 15 16 22 23 24 rings
6 13 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002AAE3E00000002

> <PUBCHEM_MMFF94_ENERGY>
58.7401

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18335702779792675772
10366900 7 18200876287517898281
10595046 47 18342739620114435001
10693767 8 18200882773567842734
10912923 1 18202286875131869249
11135609 187 18409444830287684865
11315621 136 18271813375943804222
11719270 70 18335691767907953250
12107183 9 17766007095028214633
12236239 1 18130791156994555317
12616971 3 18268435637842247001
12730499 353 18335422412806569282
12788726 201 17775567542226819595
13009979 54 17773038549049469330
13167823 11 18201158759006031787
13533116 47 18413668011357459115
13540713 5 18199756860090003177
13631057 29 18196372748305256671
13911987 19 18044390536778178348
15250474 111 18201151075436627223
15537594 2 18059852917892435127
15961568 22 16950281844885021612
16991971 28 18265332803767311850
17138139 8 17842537802900004255
17349148 13 18272650108924852171
17492 89 18200315399344483615
17818456 19 17413315671891350401
17844677 252 18334858260663128101
18335252 98 18187929543139964931
19377110 9 18202281398927124425
200 152 18343300392814745297
20645477 70 18333729096233182026
21033648 29 16805327652512336325
21049683 118 17907551960421879264
21054139 6 18342453798408963142
21065198 48 18271529710818173585
21285901 2 17604136073847863333
23559900 14 18337103471675448786
23569917 315 18410298051574998842
23598288 3 17846214394332874253
24771293 8 18341890729072430250
25147074 1 18201160949487020777
268830 7 18336551499922056793
312423 11 18271528598326418905
314194 84 18343580768100473635
351380 3 17632576089362653997
4098825 35 18262509309498648765
504579 68 18272091565512925125
5104073 3 18341335487730516585
59755656 215 18186518809206338310
6025842 7 18409163320602875054
633830 44 18115878399599148913
67856867 119 18341889654312358192
7495541 125 12103569701398269596

> <PUBCHEM_SHAPE_MULTIPOLES>
480.58
14.32
3.33
1.43
6.64
1.51
-0.16
-0.9
-3.68
-4.89
0.85
1.85
-0.4
-2.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1029.516

> <PUBCHEM_SHAPE_VOLUME>
267.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$