68775720
  -OEChem-05072404063D

 31 33  0     0  0  0  0  0  0999 V2000
    0.8767    2.2546    0.5190 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169   -1.9008    0.6945 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.1304    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -0.8928   -0.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -0.0831   -0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    2.0533    0.4450 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -1.2859   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    1.0341   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773   -1.7582    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359    0.4786    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    0.6138    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    0.7732    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    0.2583   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -1.0783    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416    1.1004   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865   -1.5728    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    0.6059   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106   -0.7308   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -1.4191   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -1.9118    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    2.0301    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    1.1572   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411   -1.7889    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -2.7804   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    1.1101   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.5156    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357   -1.2322   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    2.1445   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -2.6135    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    1.2608   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9200   -1.1160   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68775720

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
10
3
6
7
4
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 0.18
10 0.27
11 0.46
12 0.46
13 0.05
14 0.19
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.19
27 0.36
28 0.15
29 0.15
3 -0.82
30 0.15
31 0.15
4 -0.9
5 -0.57
6 -0.51
7 0.37
8 0.37
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 cation
1 4 donor
3 3 5 11 cation
3 5 6 12 cation
5 1 5 6 11 12 rings
6 13 14 15 16 17 18 rings
6 3 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
04196F2800000001

> <PUBCHEM_MMFF94_ENERGY>
36.27

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341334405261957926
10835480 77 18410565202070808524
10968037 39 18411421721828403158
11315181 36 18201722855705288824
11458722 379 18334294249631517803
11806522 49 18410293614477363620
12555020 224 18410846669026855327
12596602 18 14907889492334438630
13167823 11 18408882927815446022
13288520 33 18413110549907953405
13862211 1 18342171163532970302
14115302 16 18113908181608744756
14251731 8 18334856099946340519
14251764 18 18202289113289793753
14252887 29 17418383484635313668
14386348 63 18413672417545583214
14790565 3 17548138823167349097
15099037 51 18410571790966598887
15196674 1 18410293605402190830
15352361 1 18412545405379256990
15375358 24 18411700993355255838
17804303 29 18409167736134917893
17834072 33 18411136961138427060
17870717 6 18410303479779963631
18186145 218 17531239578186373413
18222031 100 17418372502061319132
200 152 18060418014690992545
20261772 1 17704067404615612190
20281475 54 18412831278234037616
20374829 77 18409725153685230243
20645477 70 18341613690090119462
20671657 53 18343025514254024481
20871999 31 18334010566909709141
21029758 11 18342736321210345129
21250096 35 18343300362095684128
21267235 1 18411428310081693534
21279426 13 18265613182782446559
221357 26 18410285931002391421
221490 88 18264212593657050947
2215653 11 18341040870422885461
22485316 2 18411698798568730966
23402539 116 18341608183767901125
23403322 49 18411981360341076495
23557571 272 18129948858521809820
23559900 14 18411130368332453376
239999 70 18273219703661815438
26918003 58 18408881828651685474
2871803 45 18408604734610396378
3004659 81 18259984847479944738
335352 9 18411699868796589125
34934 24 18341324582892934122
4214541 1 18409166580356406549
465052 167 18059860600908413167
4921388 177 16371017346652214811
5104073 3 18413389821619241480
5283173 99 18262230010962970789
559249 180 18262794047516328250
67856867 119 18260829362773559028
77779 3 18408041818489069444
8809292 202 18335423503844268243
9709674 26 18191866940832360299

> <PUBCHEM_SHAPE_MULTIPOLES>
347.08
10.98
2.08
0.71
2.89
0.19
0
-3.55
-1.7
0.28
0.31
-0.11
0.03
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.745

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$