53558323
  -OEChem-05112420213D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.9261   -2.4708   -0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -1.7276   -0.4183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443    0.7580    0.2876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    1.7661   -1.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -0.6648   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    0.5690    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -0.2300    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -0.0096    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -0.8432   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    0.2290    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -1.5932   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    1.6376    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    1.4687    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    0.9600   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -0.7947    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929    0.0512    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    1.1447   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161   -0.6100    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683    0.3597    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -1.8116   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -2.6201   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    2.6092    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    2.3122    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -1.5498    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1659   -0.2908    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -0.6823   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2957    0.9897   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    1.8969   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -1.2201    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9395    0.5036    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    2.4637   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    1.6514   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53558323

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.14
11 0.63
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.55
20 0.15
21 0.37
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.4
32 0.4
4 -0.9
5 0.12
6 0.18
7 0.36
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 2 3 5 6 7 11 rings
6 5 6 9 10 12 13 rings
6 8 14 15 17 18 19 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>
64

> <PUBCHEM_CONFORMER_ID>
03313C3300000001

> <PUBCHEM_MMFF94_ENERGY>
69.287

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18262791986913487856
10608611 8 18335699386963645325
11471102 20 18272652329232578954
11543360 7 14117511086546420008
12119455 92 18412825789560946547
12236239 1 16630246935500849825
12403259 415 18410849971519257832
12403814 3 18334573572918972055
12507560 40 18114462262523524670
12592029 89 18408885105606666586
13140716 1 18199744920333848482
13214271 11 18261110777540982607
13583140 156 17313924394811770344
13675066 3 18335138726259116626
14289901 80 17095529473933663960
15099037 51 18343302570099153998
15196674 1 18270680990915269306
15219456 202 18336266760727781899
15309172 13 18343868818392474643
15653759 3 17967534571001036769
1813 80 13407076938385262034
18186145 218 18060700606580759240
200 152 17917706894827526761
20261772 1 18337391637968262422
204376 136 18272373087470440471
20645477 56 18339633555558468024
20645477 70 18200875063368108430
21033648 29 18340472418189700680
21267235 1 18341622490767992682
21682296 61 18128262173288386774
22182313 1 18337391522278420028
22854114 59 18411984663112768547
23227448 37 18341048639480686270
23402539 116 16702021971956144984
23493267 7 18113611261893006944
23557571 272 17822294539707134349
23558518 356 17905036307502210370
23559900 14 17749956539981245858
25 1 18343577417587977046
335352 9 18343584045360734038
34934 24 18343012312204694202
350125 39 18055635263669655747
3524813 1 18409160008940626412
5104073 3 18271238456406756354
69090 78 18342735247352385431
81228 2 17691946568455839971
8272917 22 17916594111787703535
9999458 23 18187366554125084444

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
10.33
1.81
0.95
3.52
0.38
0.03
-2.18
-1.55
-0.04
0.4
-0.75
-0.09
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.312

> <PUBCHEM_SHAPE_VOLUME>
197

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$