2525981
  -OEChem-06192423183D

 34 36  0     0  0  0  0  0  0999 V2000
    6.4162   -1.5700    0.3147 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    1.2513    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -0.1888   -1.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    0.5601    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945   -0.8844   -0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    0.8481    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    0.7231   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    0.1605    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    1.2324   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    0.6839    1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    0.3307    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075   -0.1125   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    0.5302    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628   -0.7758   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680   -0.7810    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    0.9873    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780   -1.7240   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    0.0290    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085   -1.3001   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    1.9186    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.2855   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -0.3275   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -0.9244    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    0.3251    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    1.0828   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    2.3077   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    1.7474    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    0.1528    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -1.5428    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0420    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497    2.0174    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -2.7564   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6629    0.3232    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1125   -2.0177   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2525981

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
46
17
51
20
7
58
14
42
27
4
25
10
53
33
57
44
5
35
41
43
60
2
36
56
23
34
15
49
8
48
32
28
52
21
30
37
45
29
22
6
62
9
31
19
50
13
47
64
59
26
55
38
24
11
63
61
3
18
12
39
16
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 0.3
11 0.3
12 0.57
13 0.14
14 0.23
15 0.35
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.66
5 -0.57
6 0.18
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_CONFORMER_ID>
00268B1D00000001

> <PUBCHEM_MMFF94_ENERGY>
32.9485

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.417

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16487245591606712690
10465860 250 17847061081813920744
106641 1 14979943801065061886
10670039 82 13334729090890065462
11128504 68 17530686528369842316
11315181 36 18273216404314672281
11545043 162 18131348626891129403
11796584 16 18273216391509164294
12236239 1 18114183042626184013
12507557 5 14189569763100761843
12596602 18 18060695100696625538
12670543 26 15791725270355551886
13167823 11 18408322215513430183
13288520 33 18411699885554159441
13675066 3 16773795892178755208
13760787 5 17022905648819435004
13862211 1 18342453768534394743
14251751 18 18131064974060609286
14251752 14 17822002065134282837
14251764 18 18342455959062355846
14252887 29 15410625769887487052
14528608 73 8790879683851868130
15183329 4 18113335288800946766
15188451 53 17988632047686809239
15788980 27 18408608080231521485
15961568 22 8935001494952697242
17834072 33 18187085074173073876
17844677 252 18342460356645267257
17857418 61 18410852157435864010
1813 80 17749112149779656766
18186145 218 16805881900434955721
18222031 100 17821720637803275248
19489759 90 17989205932763804041
19784866 140 16660639622925579944
19784866 240 18411705357432243418
200 152 17603583045595838565
20279233 1 17060346244738714405
20374829 77 18343301465754579635
20612939 158 17023191547733890756
20645477 70 14851871531109880624
21267235 1 18187651319067946843
21637258 2 18335973204182374786
21641784 216 14635148959075860278
221357 26 16370721526452918092
22224240 67 14476951286627836310
23035841 295 18334295362101712187
23402539 116 18343016688428358829
23536379 177 18409449180804296936
23557571 272 17917721149471151865
23559900 14 18270394009331939321
23590187 198 18408322181185372815
26918003 58 16702304572404119619
2916195 48 8790881874095421614
29717793 49 18113897164996505622
3004659 81 18411426107512264958
351380 3 18114177519461823842
42 15 18343864424282117748
4214541 1 18413671297007628809
465052 167 18131917061739502518
5104073 3 18130792316835815817
542803 24 13623524658561372933
559249 180 18409164386013129639
573450 72 18411981369078710657
59755656 215 18340205202741497231
67856867 119 18266741466475993604
7495541 125 17917428773846013968
960060 61 17313109657286347926
9971528 1 17895192246628483260
9981440 41 16962115016551488948

> <PUBCHEM_SHAPE_MULTIPOLES>
371.18
14.44
1.44
1.08
4.76
0.36
0.01
6.31
-0.02
-0.22
0.1
1.07
-0.16
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.173

> <PUBCHEM_SHAPE_VOLUME>
208.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
