4426408
  -OEChem-04232407473D

 30 32  0     0  0  0  0  0  0999 V2000
   -5.2033   -1.2747    1.4443 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    2.7522    0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    1.5896    0.6462 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -0.4280   -1.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    0.8051   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.6442   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034    0.2511   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    0.4344    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -0.5594   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    1.7735    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    0.2893    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    1.0747    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -1.0832   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -1.7144   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -0.8666    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -1.8675    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    0.5582    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -1.5997   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -0.7791    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    0.2798   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    1.8567   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    2.3114    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    1.0647    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    2.1207    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -1.7328   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -2.5037   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526   -0.9882    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -2.7681   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    1.1975    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065   -2.6409   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4426408

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
4
9
6
7
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 0.63
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.57
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
4 -0.63
5 0.2
6 0.39
7 -0.14
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
00438AA800000001

> <PUBCHEM_MMFF94_ENERGY>
49.3501

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 17821727213081525423
11370993 144 17774162266912374026
11543360 7 12107790709082950427
11552529 35 17559941281157914462
11796584 16 17386275502561899578
12251169 10 18130786780501664397
12363563 72 17458064876102883423
12553582 1 18413673517141438662
12596602 18 16988840622296215490
12633257 1 18201443618364503507
12670546 177 12324242754175623490
12714826 92 17894905179392992885
12892183 10 17917993858323971065
13103583 49 18272100348557255299
13533116 47 18194122039634784803
13544653 18 18334569140264789892
13675066 3 18201433645175992672
14252887 29 18272368651143692150
14341114 176 18201443583661646666
14787075 74 18187642557308243632
14790565 3 17981318212593740584
15209289 33 18259706692075292763
15375462 189 18334571322150614410
15422964 175 18339641140269811174
15475509 84 17631739261834556704
15527383 91 18272088296752408704
15885798 251 18408888412530906953
16126227 98 17764299944999066008
16752209 62 15213566923796640381
1813 80 17822015297976150724
18186145 218 11025799747782748540
18785283 64 18191299580285597192
193927 3 17822301175283861363
19862831 5 12757146879079331773
200 152 14273738417356946174
20281475 54 18334858350293055943
20671657 53 16515402975611959940
20739085 24 18341611555665667232
21065199 12 18272931609238382403
22393880 68 7853575707796913312
22950370 63 18411143511280129478
231179 274 12031790266521975566
23382010 3 11602828999032065692
23559900 14 18192984916893787494
25 1 8934728837194957956
26918003 58 18263915566883440100
2838139 119 11599727225169559067
3060560 45 8214148438861028408
3082319 5 11458415843399774511
3286 77 18334017232936030425
3472631 163 13254796824458980547
3737641 26 18196940968115368230
5104073 3 18056182589513249914
5352402 22 18410295804530999978
5924683 9 17774993640096783639
633830 44 11819832908851724324
7097593 13 18200874105616430701
7970288 3 17022904562135207555
83771 10 18334011675005743468

> <PUBCHEM_SHAPE_MULTIPOLES>
367.91
9.73
2.07
1.25
1.16
0.49
0.06
-5.36
-4.48
-0.27
-0.06
0.48
-0.06
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
812.221

> <PUBCHEM_SHAPE_VOLUME>
196.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$