71383682
  -OEChem-04192418203D

 35 36  0     1  0  0  0  0  0999 V2000
   -0.5209    2.5745    0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    2.6205   -1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    0.4967   -0.0566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9337   -0.0624   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    0.3215    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -1.5749   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -0.0453    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    0.6908    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -2.1726   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    2.0031   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -0.2546    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593   -1.4311   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029    0.1355   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -0.7161    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -0.3545   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -1.2060    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -1.0252    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    0.4584   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    0.1908   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -0.6966    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    0.9311    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -1.7929   -2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -2.1087   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    0.8257    2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    1.6718    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -2.3211    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -3.1938   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    0.0997    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -1.9197   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    0.6654   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -0.8773    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -0.2110   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -1.7258    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    3.5465    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328   -1.4055    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  2  3  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71383682

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
11
6
9
17
13
10
12
14
3
16
8
2
4
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 0.66
11 -0.29
12 -0.29
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
28 0.15
29 0.15
3 0.2
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
35 0.15
7 -0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
6 7 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04413A8200000001

> <PUBCHEM_MMFF94_ENERGY>
53.4054

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272363226093322248
10465860 250 18040705970339000874
10465860 71 17167585968560444110
11132069 177 17631998798297588502
11471102 22 18272647956792594714
12326174 3 18192159402087416109
12532896 13 17615966612683138645
13134695 92 18270388507769061137
13296908 3 18408037399004865883
14115302 16 16877662379120087051
15422964 175 18338812134220154175
15501101 241 18131630084471731666
16945 1 18131346427757162170
17357779 13 18341039727381297036
17834072 14 18335415755480530023
17844478 74 18271802381122288338
20645477 70 17971746925165873343
20711985 344 18046339738891501065
21061003 4 18412829096585420715
21501502 16 18126283035056421712
21524375 3 17035864767748130501
23388829 49 18202001057521280917
23402539 116 18335129856919840474
23419403 2 18195217032192282436
23557571 272 18263925449618947676
23559900 14 17969211262336666290
2748010 2 18269551650343938541
296302 2 18333449854539095550
3250762 1 17912360923074552588
7364860 26 18044943608327378061
77492 1 16630239298748479427
81228 2 18120385254331921577

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.59
2.24
1.43
1.44
1.14
0.01
-2.95
-0.84
-0.78
0.33
0.14
-0.01
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
708.337

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$