70552820
  -OEChem-04182404143D

 37 38  0     0  0  0  0  0  0999 V2000
   -1.2043   -2.4727   -0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.5568    0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    0.9147   -1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   -1.5825   -0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    1.1123    0.5642 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -2.0025    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -0.7326   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.5345    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -0.4786   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    0.8328    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -1.3178   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    1.4024    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -2.4840    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -3.0996    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -1.0084   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.6177    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918   -0.2243   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    1.0868    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    1.2639   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    1.9234    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.1578   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -1.1765    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -2.2926   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -2.7992    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -1.6865   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -3.3324   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -3.4550    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -2.7368    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -3.9582    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748   -2.0282   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    2.6432    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    1.7461    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6742   -0.6370   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579    1.6962    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    2.2075    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    2.6366   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.8871   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  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 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  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
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70552820

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.09
11 0.47
12 0.47
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.62
2 -0.57
20 -0.14
21 -0.3
23 0.4
3 -0.57
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.87
5 -0.54
6 0.37
7 0.11
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 6 13 14 hydrophobe
6 7 8 9 10 11 12 rings
6 9 10 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
26

> <PUBCHEM_CONFORMER_ID>
04348CF400000001

> <PUBCHEM_MMFF94_ENERGY>
72.242

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18409449184761524037
10967382 1 18342172289130594513
1100329 8 18409162186884873066
12236239 1 17968932123759081920
12644460 14 18335709299315349481
12788726 201 17632305523360808697
13140716 1 18268717121540689483
14181834 199 18336272219525869846
14790565 3 18129114324917425425
14955137 171 17405181459346984370
15196674 1 18413670193380115405
15536298 74 18342455915727677870
16945 1 18198330961223173595
1813 80 17824810149650593290
19591789 44 17690844888191339339
19784866 9 18408317808987793560
20600515 1 17408239167119385906
20612939 158 18408601431347795439
20739085 24 18194710097687534913
21267235 1 18341619153399360887
21421861 104 18261668152062598656
21501502 16 18341611478186898681
2255824 54 18261393295731087618
2334 1 18342734118297894683
23366157 5 18186802435687565346
23402539 116 18200028585707508972
23463225 33 18340482249669917155
23559900 14 17916024547326489062
25147074 1 18272646819201053273
2748010 2 18343579617027950933
335352 9 18053382094273034821
34934 24 18201154459300670101
350125 39 18267024951148979148
3759504 43 17970632007099652784
394222 165 18335137596387572450
4340502 62 17676209100135652683
474 4 18041000682526230612
5104073 3 18337962195200361265
59554788 191 17978218375127383581
59755656 215 18342464742529075932
6138700 20 18410579453779072766
7097593 13 17830171307928105219
7364860 26 18412544276156350954
90316 7 17181642980061412226
9981440 41 18121215644010141626

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
8.29
3.27
0.98
1.56
1.38
0.02
-3.29
-1
-3.27
0.67
-0.33
0.2
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
866.361

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$