69668863
  -OEChem-05122413243D

 42 43  0     1  0  0  0  0  0999 V2000
   -4.4737   -0.4450   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    2.1103    0.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -0.3122    0.3142 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    1.3775    1.7790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    0.4948    0.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -1.8325   -0.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -3.3580   -0.5115 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    1.0528    0.5328 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5697    1.4147   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.5637    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -1.0275   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    0.2591    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -1.4064    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    1.3345   -2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -2.0334   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -1.2621   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    1.2920    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397   -0.2116   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    1.0668    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -0.7928    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561    2.8428   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    1.7804    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288    2.4456   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665    0.7851   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -1.1109    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -1.7551   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192   -2.2489    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737    0.3074   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    1.7089   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    1.9452   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333    0.7953    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    1.1244    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.2486   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    2.2996    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -3.6910   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -4.0397   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108   -1.7243    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1379    0.0119    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456   -0.9409    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587    3.6357   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318    2.1912   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575    3.3011   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69668863

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.72
12 0.31
13 0.37
15 0.41
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.28
21 0.28
3 -0.84
31 0.36
32 0.36
33 0.15
34 0.15
35 0.4
36 0.4
4 -0.99
5 -0.62
6 -0.62
7 -0.9
8 0.64

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04270FFF00000001

> <PUBCHEM_MMFF94_ENERGY>
92.2475

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341333309992738208
10670039 82 18261686908607189356
10906281 52 18262819418842681049
12173636 292 18412537738804741702
12236239 1 17822571707021420828
12390115 104 18129960991804362769
12403259 118 18113330895118357800
12403259 415 18342737403652808520
12596602 18 16950561133533298329
13140716 1 18194960747203433587
14787075 74 18272367611756299291
14790565 3 18342468032152654313
15042514 8 18194402423204791451
15196674 1 18411698751202836425
18186145 218 17846503642646334128
18222031 100 11674877809692931754
20510252 161 18201719548517174161
20645477 56 18272086162380360184
20715895 44 17829034417253050477
21267235 1 18411426085368028386
21524375 3 18410011018345650098
21709351 56 18262515875580315798
23227448 37 18127124410433556324
23366157 5 18044380417856164947
23559900 14 18054785079135976554
350125 39 18339364050697425978
474 4 17530971340763203284
474229 33 18411138073767539379
4990 188 17489596662180095836
5104073 3 18338514140624592073
5486654 2 18339365279195586575
633830 44 17676209044042465216
7364860 26 17910954638881090734
7808743 9 18194683894239806696

> <PUBCHEM_SHAPE_MULTIPOLES>
395.53
10.12
2.76
1.08
0.58
0.38
0.09
-4.31
-0.64
-1.06
0.67
1.14
-0.5
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
829.927

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$