81462
  -OEChem-04262405033D

 33 32  0     0  0  0  0  0  0999 V2000
    1.8210    1.4427    1.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -0.1665   -2.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -1.1653    1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -2.4105   -0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    2.4344   -0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -0.0059    0.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -0.0335   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    1.2808    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -0.1098   -1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -1.2644    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -1.2262   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    1.1735   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -1.2146    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    1.2652    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    2.1897   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    1.2286    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    0.7467   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -1.0162   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -2.2343    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -1.2720    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -2.1256    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -1.3976   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    1.1855   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    2.1155    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -0.6722   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -1.0451    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956    1.4523    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    0.6913    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    1.4462    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.7199   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -1.9394    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -2.6035   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    3.1948   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81462

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.27
12 0.27
13 0.28
14 0.28
2 -0.68
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.4
4 -0.68
5 -0.68
6 -0.81
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00013E3600000004

> <PUBCHEM_MMFF94_ENERGY>
90.8978

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.847

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11196022233796260796
12932764 1 18337685160665809633
13538477 17 18186526492575802535
13898156 1 17822014211312273831
14252887 29 17768827694620347195
14648413 74 17846504720477637224
15219456 202 17846509161452456036
15775835 57 18189341177649686041
161256 15 18129112292859089855
16945 1 18126296250296381449
18186145 218 17844528799810134849
18380122 1 17915741092200783145
20082192 1 17489305317009991991
20511035 2 17914585381063290776
20711985 344 18339095855712310295
21501502 16 18336536170719449616
23419403 2 16675486431150527931
23526113 38 17559126375674443468
23552423 10 17821730528696343483
23557571 272 18199186381253915055
2748010 2 18272933847043164957
4369600 1 17756159134049349094
68419 9 17894919537352423637
8030462 33 18113905995681660231
81228 2 18337679715042930161
88987 49 18410293575495500117

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
4.15
2.2
1.52
1.9
0.11
0.27
-0.04
0.23
1.91
-0.3
-1.69
-0.07
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.047

> <PUBCHEM_SHAPE_VOLUME>
155.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$