5352485
  -OEChem-12171809313D

 40 40  0     1  0  0  0  0  0999 V2000
    3.5398   -0.9582    1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    0.3892   -0.2985 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3366    1.7510   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    0.2610    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    0.3842   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -0.7413   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.7690    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    1.8603    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    1.6250    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -1.7185    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.2657    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -2.5742   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -1.7258   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -0.8699    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    2.1227   -1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -1.8402   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    1.9800   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879    2.5638   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.2624    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    1.0800    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -0.5667   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    0.5425   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    1.1836   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -0.6633   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    1.5983    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    1.6812    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    2.4351    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -1.8255    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.2918   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    0.1233    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -3.1779   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -3.2853    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -0.9057    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    2.4917   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    2.8895   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    1.2134   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -1.0277    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.4744   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -1.2870   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -2.8890   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352485

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.29
11 0.14
12 0.28
13 -0.28
14 -0.29
15 0.14
16 0.14
2 0.14
24 0.15
25 0.15
28 0.15
3 0.14
33 0.15
37 0.4
4 0.28
6 -0.29
7 -0.29
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 1 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051AC2500000002

> <PUBCHEM_MMFF94_ENERGY>
36.2829

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18410582815746630205
10759866 29 17822587031485630764
11086676 242 18335147543468415816
11132069 177 18272090521418724520
11321824 6 18264755597824560563
11680986 33 17831859049375394794
12382932 28 18342745070000646521
13140716 1 18339928245917057041
1420 336 18196097869865250987
14251711 518 17834403688717671714
14251745 187 18057908942431771726
14251751 93 17970648311106693374
14614273 12 18335698300204725879
14817 1 14249726075696894365
15775835 57 18336281075416092057
15852999 172 17683223790525413653
15881359 60 18187922825124954469
16945 1 18271254897055930147
19930374 2 18044926888067128540
20388701 513 18268978951236884736
20511035 2 17759242894956315695
20645476 183 17751384921575730503
21160774 45 18409454678267659309
22802520 49 18057072226783488454
232386 152 18409450297590719808
2334 1 17979640357273753785
23402539 116 18057870532239076255
23419403 2 15381519489175946699
23557571 272 17488740219562639698
23559900 14 18129116541726484366
238 59 17612290975845760301
257057 1 17910375518454563879
2748010 2 17905899075915708725
2897 32 17761784261597056993
353137 74 17972891533586234860
66348 1 17763751283493242299
81228 2 18340768251088542131
90525 40 18261119512803245364

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.92
2.85
1.32
2.27
0.22
0.25
0.22
-0.43
-1.52
0.37
-0.01
-0.1
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.163

> <PUBCHEM_SHAPE_VOLUME>
192.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$