53860027
  -OEChem-04182400193D

 29 29  0     0  0  0  0  0  0999 V2000
    1.2583   -2.3054   -0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    2.6484   -0.1305 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9825    1.0561    0.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -3.1538    0.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411    1.4432    0.1148 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8788    0.4147   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.4940    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.0444   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    0.9944   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -1.3894   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204    0.8940   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -1.7959    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976    0.4875   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    1.1139    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -0.8574    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -0.2668   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    1.3960   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -0.4881    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    1.1697    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    0.3077   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.9740   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    1.9382   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    1.8204    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375    1.4722    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    0.1447    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -1.1969    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290   -3.4195    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -3.8441    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -3.2036   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
53860027

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
2
11
8
3
9
6
7
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.08
11 -0.15
12 0.1
13 0.13
15 -0.15
2 -0.52
22 0.15
26 0.15
27 0.4
28 0.4
29 0.45
3 -0.52
4 -0.9
5 0.91
6 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 14 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 cation
1 4 donor
6 8 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0335D6BB00000001

> <PUBCHEM_MMFF94_ENERGY>
44.7086

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18408044022065963060
11357001 24 18189619525779468235
11680986 33 18263940859666765058
122479 349 18272930561752041956
12251169 10 18187365449960150460
12500047 106 18411694405207655296
13140716 1 17977395154746243179
13296909 8 18338514274000608060
13380535 76 18410857650683062087
14178000 22 18336538344020497525
14178342 30 18261392291046252906
14420673 8 18263919944294547858
14897335 6 18411418384375193495
15042514 8 18263370363672069715
15219456 202 18201449073115258174
16945 1 18264506129129054927
1741750 31 18342178864683307344
19422 9 17896034520233082408
20510252 161 18342746246705374664
20645477 56 18411704304965081520
20871998 184 18126574641676789846
212916 134 18270945904640641816
21524375 3 18341892969895098733
21650355 55 17977380860952916962
23402539 116 18268984457459045303
23500284 214 18272938219267202880
23557571 272 18128555918869864140
23559900 14 18270977790973667700
23598291 2 17750520757619705748
257057 1 17474950307988590855
2748010 2 18191044325756739447
305870 269 18263081011487376505
3071541 12 17907583519065738887
3071541 236 18261111919512062539
5104073 3 18119541946879368521
53812653 166 18343023280701920185
5706482 22 18409443708673083306
58807428 26 18260548887875161274
6992083 37 17895193354666404364
7097593 13 18114448012549679888
7364860 26 18053386491818535295
81228 2 18194417799192602547
84936 182 17983855579775358456

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
7.13
2.64
0.8
8.66
1.19
0
-4.64
-2.21
-2.47
-0.18
0.46
-0.04
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.859

> <PUBCHEM_SHAPE_VOLUME>
162.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$