69718987
  -OEChem-04192415153D

 32 33  0     1  0  0  0  0  0999 V2000
    3.3721    0.7339    0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -2.0900    0.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    2.0218    0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    0.0353   -1.6411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.6756    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -1.1981    0.3858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0899    0.2387    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -0.2398    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    0.6996   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    1.6006    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -0.0435   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -1.6129    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    2.4426    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267    0.2236   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -2.0610   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260   -1.1413   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881    1.0663   -2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -1.5098    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.1495    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -1.7596   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    2.0077    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -2.3683    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -2.4947    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -2.8725    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352    3.5169    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840    0.9237   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -3.1227   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -0.6195   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226   -1.4822   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    1.9630   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018    0.7168   -3.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    1.2930   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  2  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69718987

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
31
51
27
9
39
5
50
47
35
33
46
28
48
24
19
32
11
43
2
38
18
15
41
7
42
44
40
21
23
34
6
22
12
10
8
25
20
29
37
49
17
13
36
4
14
45
26
3
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.15
11 0.57
12 -0.15
13 0.16
14 -0.15
15 -0.15
16 -0.15
17 0.3
2 -0.99
21 0.15
22 0.15
23 0.36
24 0.36
25 0.15
26 0.15
27 0.15
28 0.37
29 0.15
3 -0.62
4 -0.73
5 0.14
6 0.33
7 -0.14
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
1 4 donor
6 3 7 8 9 10 13 rings
6 8 9 12 14 15 16 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0427D3CB00000001

> <PUBCHEM_MMFF94_ENERGY>
40.8814

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.552

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18202009875247304341
11578080 2 17175691487098212176
11640471 11 17968108503254509972
12202030 40 16486981648238052822
13571099 52 13695859355056698035
14115302 16 18336536115011605003
14250199 8 17676211238628374302
14790565 3 18199188378673034889
15342816 4 18130496548076464639
16945 1 18334864964595387113
18186145 218 15864068754243201299
18981168 100 16010756821309020422
192875 21 17749386014116938972
19765921 60 17531526606439662608
20645476 183 17897155828545806619
20645477 70 17555157414156782471
20711985 344 17845110500994203889
22802520 49 17702679743246766862
23419403 2 17108402565104731552
23557571 272 17989205936805693816
23559900 14 17771044022657818538
23598291 2 17971471793528863490
27216 239 14131052761853548884
2748010 2 17472121252006798211
474 4 17167864192315217372
5262128 65 17985016849117659500
576247 118 17703241714132117837
6992083 37 17685490945079011634
7364860 26 17555720359519609841
7832392 63 16953078830482495565
81228 2 17988368061552930577

> <PUBCHEM_SHAPE_MULTIPOLES>
329.04
5.72
2.29
1.61
0.84
0.38
-0.82
-1.37
-2.65
-0.75
0.48
1.52
0.27
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.73

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$