9555484
  -OEChem-04242417573D

 34 36  0     0  0  0  0  0  0999 V2000
    2.2386    1.1404   -0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    1.0321   -0.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    0.3127   -0.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757    0.8413    0.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.8903    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    0.5154   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -1.6374    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179    0.3828   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898   -1.5095    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -0.9961   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    1.2569    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.7434    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603    0.6416    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    0.9603   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    0.1750   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    2.4629   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -1.1136   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720   -1.8018   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765   -1.1699    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276    0.1405    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -2.7236    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -2.5930    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -1.6007   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    2.3435   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234   -1.2253    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2473    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    2.0433   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380    2.7842   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    2.9586    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    2.7834   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -1.6006   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491   -2.8280   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239   -1.6867    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    0.6782    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9555484

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
15
5
2
16
13
3
4
9
8
12
7
11
6
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.3
15 0.4
16 0.06
17 -0.15
18 -0.15
19 -0.15
2 -0.46
20 0.16
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
3 -0.49
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.62
6 0.31
7 -0.15
8 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 4 acceptor
3 1 2 8 cation
6 1 5 6 7 8 10 rings
6 4 15 17 18 19 20 rings
6 5 6 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0091CE1C00000001

> <PUBCHEM_MMFF94_ENERGY>
68.3549

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18409167710085701648
10968037 39 18407760352735354543
11315181 36 18202284728012231033
11524674 6 16558750126658232247
12107183 9 17619068335000386987
12166972 35 18187650206613966700
12236239 1 18273216399850724169
12516196 113 18272088318164032769
12596602 18 17632578274836428067
12616971 3 16845281765966722508
13167823 11 18411134718949408878
13288520 33 18410293623367829245
13533116 47 17240755143553684170
13685833 64 18261116305269686499
13862211 1 18261107457494560354
1420 363 18114185237064231115
14251732 16 18340768234135558816
14251764 18 18202288013910054251
14341114 176 18411985740933431356
14849402 71 18129378371112222952
15196674 1 18410855447253913406
15716309 27 18411419514204851763
15927050 60 17552353697854937508
17349148 13 17531249447957929000
17492 89 18195525896433967230
17834072 33 18410856564246038708
17844677 252 18411142411447267820
17857418 61 18410290311410103687
18222031 100 17240201041037641780
19489759 90 12973600036890307175
200 152 18342738520317632905
20028762 73 18413103936281790550
20645477 70 18338237068691290662
21150785 3 15792021090660376246
21267235 1 18411705361843365678
21709351 56 18040712554339490180
23035841 295 18413109454675676491
23402539 116 18187080655010454917
23522609 53 18194996043129608112
23559900 14 18339070597189289513
239999 70 18201444653805134702
34797466 226 17704079521013876412
350125 39 18412825797982303352
351380 3 18335417976279568795
4073 2 18114468954035268562
4214541 1 18411136892530116141
4325135 7 18408605872565499710
465052 167 18343866594026807006
474229 33 18411699898012228782
5104073 3 18270111310806222104
542803 24 17418375783173421728
59682541 35 18339918329296487264
67856867 119 18335705008728072725
7495541 125 17917706933334598200
999808 66 17895486929315457707

> <PUBCHEM_SHAPE_MULTIPOLES>
391.67
16.36
1.91
0.66
2.56
0.23
0
-3.55
-1.43
0.64
0.15
0.25
-0.02
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.91

> <PUBCHEM_SHAPE_VOLUME>
209.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$