24729995
  -OEChem-04192416223D

 28 29  0     0  0  0  0  0  0999 V2000
    5.5053    0.4996   -0.7184 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -0.1511    1.1996 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373    1.9475    0.8765 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562    1.1102   -0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713    1.3848   -0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329    0.1669    0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    0.4238   -0.9916 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -0.6783   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -0.3977   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    0.3642   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -1.9917   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.0934   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -0.9485    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -2.2624   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -1.2199   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -0.6360    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    0.2057    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793    0.7049   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144    0.5508    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    0.8340    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    1.3925   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -2.8181   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -1.6012    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -3.2841   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -1.4703   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -1.0559    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    1.3675   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6242    1.6155   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24729995

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
8
15
30
27
21
24
19
7
28
18
29
33
25
3
2
31
20
6
32
11
13
10
14
22
17
1
9
4
26
23
12
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.09
18 0.16
19 0.63
2 -0.34
20 1.3
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.34
4 -0.36
5 -0.65
6 -0.57
7 -0.62
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 19 anion
6 7 9 13 16 17 18 rings
6 8 10 11 12 14 15 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>
0179598B00000005

> <PUBCHEM_MMFF94_ENERGY>
65.4893

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113898307885541872
11089746 13 17346877849444737880
11128504 68 15626220229911361281
11471102 20 18342178834307481742
11543360 7 14476961229139503226
12236239 1 17060339608877000927
12403259 118 18042965565729448220
12403259 415 18041562421356994471
12633257 1 17095527330681666821
12730499 353 18412554192750956598
13214271 11 18333733550515149255
13288520 33 10087643697925026763
13533116 47 17749665182522093306
13631057 29 17772738593419867063
13760787 19 17561359582954772167
13955234 65 18269557152466972842
14341114 176 17458346334079215724
14366163 111 16128653054939968738
14528608 73 17846494841936409117
15219456 202 18334017163879281487
15375358 24 18260552208127408707
16079462 125 18114734950577448877
17980427 23 17604716701828691703
1813 80 12468632781973638218
18222031 100 11241965975982160212
18785283 64 18042979859391730829
19784866 170 18259989274968689431
200 152 18131349687996126839
20279233 1 18187091637183951331
204376 136 18343301500462834982
20645477 56 18260548922582740567
20645477 70 18200879456856051206
20871999 31 13470415465291467627
21150785 3 17418083331257562325
21452121 103 18334854970153923579
21618674 25 18410013234374682147
22224240 67 18335982055840927147
22854114 59 18409169900534704015
23402539 116 17822005432900436639
23402655 69 18059855043621483047
23557571 272 17531815636269252007
23559900 14 17749966439817884614
2916195 48 18261108561274814057
300161 21 18130782348412023391
34934 24 18412823594674636551
351380 3 11891328764032911264
3545911 37 18409736157322844887
4072396 5 18410564068657676850
42630746 31 18343582911020311110
4325135 7 18343581880755635375
4340502 62 18334861614800899923
474 4 18131633421772155600
5104073 3 18042411231896998953
542803 24 16988844956329166627
59682541 52 16414937274584625524
59755656 215 18338524049636603702
621550 34 18335421206068608583
8272917 22 18130511829396069470

> <PUBCHEM_SHAPE_MULTIPOLES>
367.18
13
1.65
1
3.52
0.51
0.11
-6.62
1.81
-1.51
-0.12
0.31
-0.03
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
802.257

> <PUBCHEM_SHAPE_VOLUME>
199.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$