929524
  -OEChem-04252406193D

 36 38  0     1  0  0  0  0  0999 V2000
    1.7039   -2.4128   -0.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    1.5385    0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -0.8077   -0.9411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -0.8838    0.3211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757   -0.0097    1.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -1.6822    0.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1411   -0.8243    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    0.0766   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129    0.5611    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -2.6987    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549    0.4818   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887    1.5067    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -1.3299   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163    1.4236   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892    1.9280    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.3157    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -0.5711   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    0.3509   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1849    0.1736   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749    1.3483   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    2.1470    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -2.2654   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136   -1.3488   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -2.1900    2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -3.3474    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -3.3326    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    0.0219    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291    0.0887   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210    1.9048    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7788    1.7688   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765    2.6590    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    0.6191    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -1.5157   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920   -0.6827   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169    1.5834   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927    3.1239    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 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
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
929524

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
11 -0.15
12 -0.15
13 0.62
14 -0.15
15 -0.15
16 -0.14
17 -0.11
18 0.09
19 -0.15
2 -0.28
20 -0.15
21 -0.01
23 0.27
27 0.37
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.73
5 -0.57
6 0.48
7 0.01
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 3 5 7 cation
5 2 18 19 20 21 rings
5 3 5 7 8 9 rings
6 8 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000E2EF400000001

> <PUBCHEM_MMFF94_ENERGY>
29.4945

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16226055495620112276
10014705 185 18410293648594612882
10319926 262 14707491318066711851
10740516 88 12462130386794367405
11089746 13 18343861139449696882
12403259 118 16298677122592138207
12596602 18 14129061422026814588
12633257 1 17240767336733605166
13103583 49 13334735712953753382
13402501 40 18408319990889767284
13540713 4 18264512657501353354
13551218 46 10665224847686594697
13631057 29 18336541738063428919
13668630 136 12175615183628618005
13690498 29 16987421204857062951
13862211 1 10015865371087387924
13955234 65 17752765732345970131
14123256 34 10087639320952756836
14251764 30 9151175350607123692
14528608 73 17989201551580657380
14556957 393 14979407269444897576
14950920 106 14201407109216466421
15183329 4 18201720639644653800
15188451 53 13695880263490368857
15348495 7 15792022211483491908
15716309 27 8286199452803427852
17780758 139 12179839503086343119
17870717 6 14476955675968348685
18335252 98 18342179973566091567
18608769 82 18340208604819871363
190975 80 8069738560716266804
193927 3 11312053266204529223
19784866 240 11023817388790321299
20281389 69 18114179735527642444
20398071 356 8790619121314183976
21033648 29 17096086871148428207
21298829 104 18411421666179445005
21307412 95 12607391197118577981
21401589 2 18260274057418560067
21585483 132 13613145209352423028
21774942 28 17703513186710752080
22765269 38 18187640280669628349
22950370 63 8502377741429489790
23198884 109 17847061069303370333
23424784 1240 11242511316855310712
23559900 14 13901606563684687899
270888 7 18410011013797280313
2748736 6 18411412943137439216
2767999 5 18334573546975263932
2838139 119 18343300349274280612
2916195 48 18334577936479222171
3014063 24 7997677676354036681
312425 54 12324246065653788509
314194 84 9079107873986487094
33382 64 7853581210272550628
351380 3 9583517611814988452
3663271 9 13118008794481297188
444735 86 11455625248793329692
465052 167 8286198362366934080
5104073 3 17967813851497899554
5385378 56 17968093071759048218
543368 44 18342174445700244245
56616090 284 13326853348485757015
5718773 13 9078816477899696929
59682541 52 16415477121523572788
5969126 39 18122906692778726719
77188 2 17326325533249368202
7970288 3 9799399023474453797

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
18.25
2.38
1.11
15.02
0.69
0
-15.46
2.4
0.25
-0.58
-1.32
0.05
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.493

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$