3462225
  -OEChem-03252305593D

 35 39  0     1  0  0  0  0  0999 V2000
   -0.2738    2.8423    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    2.7995    0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -3.2876    0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -2.1296   -0.1918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7341   -0.8112   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -2.0695    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -0.8193   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    0.4016   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -2.1236   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -3.3203   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -0.8666    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    0.3435   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    1.5675    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.3849   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    1.5536    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -0.9565    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    1.4222   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    3.6112    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    0.1368   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    1.3212   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -2.2708   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -2.9903    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -1.9945    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -2.2800    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -2.0595   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -3.2331    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -4.2491   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -3.3288   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    0.4015    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -1.8828    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    2.3641   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    4.3097   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    4.1875    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    0.0626   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    2.1728   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3462225

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.27
11 -0.14
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 0.56
19 -0.15
2 -0.36
20 -0.15
26 0.36
29 0.15
3 -0.9
30 0.15
31 0.15
34 0.15
35 0.15
4 0.41
5 -0.14
6 0.14
7 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 13 15 18 rings
6 11 12 16 17 19 20 rings
6 3 4 5 7 9 10 rings
6 4 5 6 8 11 12 rings
6 5 7 8 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0034D45100000001

> <PUBCHEM_MMFF94_ENERGY>
54.2277

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.917

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198317669021995658
10411042 1 18050849119835606254
10616163 171 18411140246962936446
10967382 1 18338234856038925415
1100329 8 18267028443416125441
11578080 2 17246069241748121812
12173636 292 18339637820097048268
12553582 1 18194964281909095067
12788726 201 18335138751965980914
13027679 85 18194119853031791783
13140716 1 18337107981275071594
138480 1 16609697857461809903
14081887 123 18269822272323628600
14178342 30 17834097659444416328
14787075 74 17534915387171091674
14790565 3 18340214007725556417
15042514 8 18410016562958544715
15309172 13 18195535787379309033
15442244 35 18336260142415755154
16087824 20 18410856578027596589
16752209 62 18339349799463129463
16945 1 18265896852155168175
19591789 44 17545887031848139622
19868273 325 18266457804948939806
20510252 161 18342741810109782840
20775438 99 16545192285079196255
21029758 11 18123464144793441127
21267235 1 18264497354653625086
21524375 3 18116718400359583080
2334 1 18337952423321586927
23402539 116 18271238442894145470
23419403 2 16748687655100266812
23557571 272 18201167649783565556
23558518 356 18334299742995052466
23559900 14 18200872878067991826
238 59 16815701355246353885
25147074 1 18040715879830690484
2748010 2 16894261985300481591
3091708 16 9129629329133229937
335352 9 18121780517771541534
34934 24 18196084679957394471
350125 39 18194407688459409368
352729 6 18339358539906284035
6438718 38 17988929998010198735
7097593 13 17899399910324763186
7364860 26 17475233496609311949
81228 2 18268443497268356138
90525 40 18339079259488965686
9709674 26 18343588434590801590

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
5.69
4.19
0.68
4.88
0.98
0
-0.28
-0.32
-3.55
0.18
0.09
-0.08
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.832

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$