68199001
  -OEChem-05112406593D

 34 35  0     1  0  0  0  0  0999 V2000
   -1.1123   -1.2718    1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    2.0839    0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    0.3222   -0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -2.5881   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.6838    2.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    2.1803   -1.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -0.3701    0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -0.3314    0.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -1.4269   -1.2140 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567   -1.3739   -1.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    0.6789   -0.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6817    0.1773    0.3497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4338   -0.0517    1.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4132   -1.2712    0.7337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3956   -2.2568   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    0.0320    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -1.0957   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    2.7147   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    4.1878   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -1.0232   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.4159   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    0.7317    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    0.5318    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -1.6025    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -1.8444   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -3.1749   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    1.2663   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -1.4054   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -3.2256   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    4.5934   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    4.6862   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    4.3726    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924   -1.9100   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -1.1062   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 17  2  0  0  0  0
  9 20  1  0  0  0  0
 10 20  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68199001

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
30
24
32
21
18
14
20
7
26
12
23
11
15
1
19
9
22
31
5
4
25
13
33
28
10
3
27
6
16
29
8
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 -0.85
11 0.28
12 0.28
13 0.58
14 0.28
15 0.28
16 0.84
17 0.45
18 0.66
19 0.06
2 -0.43
20 0.71
27 0.4
28 0.06
29 0.4
3 -0.68
33 0.4
34 0.4
4 -0.68
5 -0.57
6 -0.57
7 -0.42
8 -0.66
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 10 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 donor
5 1 11 12 13 14 rings
6 7 8 9 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0410A25900000002

> <PUBCHEM_MMFF94_ENERGY>
54.515

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.874

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17476375902318885008
11640471 11 16807016420388692932
13681431 1 18191026909332064157
14181834 199 17828188128095348661
14817 1 15729598383440211960
15163728 17 15649305730804210709
16945 1 18339354150375744401
17134986 127 16964077095040153812
17357779 13 18271512139674260789
19868273 325 18335138712984019331
200 152 16271920485159681951
20600515 1 17823402950554587880
20645477 70 17832133202203414759
20711985 344 18262237694701102736
20871999 31 18333732425107260167
20905425 154 17971759027740200493
21524375 3 17323235918285236537
22112679 90 18192740944912245685
23402539 116 18333448733858833254
23419403 2 17249439253276638500
23557571 272 18338225046507792472
23559900 14 18340482275677390114
2748010 2 18339633546614728971
3286 77 17489864934253252282
46194498 28 17762017298539701367
465052 167 13973097948553506197
6442390 28 17764311643777375257
7364860 26 17977950407939142641
81228 2 18262520273526924745

> <PUBCHEM_SHAPE_MULTIPOLES>
356.45
5.63
3.48
1.37
2.25
4.08
0.37
-4.52
-1.3
-1.77
-1.27
0.69
-0.06
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
749.049

> <PUBCHEM_SHAPE_VOLUME>
200

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$