5858445
  -OEChem-05032420503D

 31 33  0     0  0  0  0  0  0999 V2000
    0.4448    2.2773    0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -0.3657    0.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    0.4673    0.5562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -0.4194    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712    0.3825   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    0.2342    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    1.8283   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -1.7989    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -0.2136   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    1.7250    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    2.4682   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -2.3778    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894   -1.5879   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    0.0148    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.8875    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   -1.3118   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854    0.4380   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930   -1.7615   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.8865   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    2.3927   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -2.4341    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3126    0.3850   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    3.5393   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038   -3.4483    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5719   -2.0410   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    1.3038    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.9226    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943   -2.0213   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    1.1192   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -2.7927   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724   -1.2366   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5858445

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.56
11 -0.14
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.49
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.46
30 0.15
31 0.15
4 0.09
5 0.03
6 0.36
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
6 14 15 16 17 18 19 rings
6 4 5 6 7 10 11 rings
6 4 5 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0059648D00000001

> <PUBCHEM_MMFF94_ENERGY>
82.6781

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411700950374226782
11458722 379 18334575728829401187
12107183 9 17613992994033224202
12236239 1 17385721383187579274
12553582 1 18335689585880126019
12670546 177 18113338639186641812
13167823 11 18334854983566547562
13288520 33 18412546509101358717
13402501 40 18341896302821953567
13544653 18 18202005464136517219
14790565 3 17691409607714062889
15196674 1 18411418388939069022
15352361 1 18411419539689799446
15961568 22 17896036710677973652
17492 89 18337954476754590386
17804303 29 18413107281907423929
17870717 6 18340215102245345823
1813 80 17676203610676948389
19141452 34 18201441419583997039
200 152 17846777390955591728
20261772 1 17775000223954412430
20374829 77 18410289215982641658
20403669 9 18342462542688473911
20871999 31 18334854996097644733
21267235 1 18409738382195220339
221490 88 18411421752104300688
2215653 11 18342729724567508703
22393880 68 18265336114833000326
2297311 6 18411428318624038615
23402539 116 18335697243358038478
23557571 272 18342745087449417412
23559900 14 18411973685150479952
2871803 45 18408884036191412418
3004659 81 18260547810392224906
3268164 11 17458338619927458581
335352 9 18410009945326162149
4214541 1 18411137996209824836
4921388 177 17023197049291747355
5104073 3 18271240530828117290
5283173 99 18261948553160672677
559249 180 18118397354874023786
67856867 119 18188209905509130012
77779 3 18411700959285446964
9709674 26 18270404867389058750

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
10.98
2.51
0.69
8.74
0.37
-0.01
-4.44
-1.45
-1.9
-0.13
0.08
-0.02
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.187

> <PUBCHEM_SHAPE_VOLUME>
199.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$