327086
  -OEChem-04262400033D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.5440    2.3692    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -2.8640   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    0.6538   -0.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -0.1817   -0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313   -0.1914   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    0.6636   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    0.1581   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    0.6885    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.6761   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    1.1684    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -1.1455   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -1.6600   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    1.6151    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2179   -1.0988    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    0.6350   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -1.1172   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576    1.1731    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -0.1903    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -0.8567    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943   -0.8026   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    1.3221   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    1.3164    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    1.6614   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -1.9131   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412    2.6837    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -0.5873    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912   -1.6029    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -1.9110    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5103    1.2423    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786    1.3055   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798    0.0018   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -2.1752   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    1.8932    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8710   -0.5316    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
327086

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.47
11 -0.14
12 0.47
13 -0.15
14 0.27
15 0.27
16 -0.15
17 -0.15
18 -0.15
2 -0.57
23 0.4
24 0.15
25 0.15
3 -0.87
32 0.15
33 0.15
34 0.15
4 -0.81
5 0.37
6 0.27
7 0.11
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
6 7 8 9 10 11 12 rings
6 8 9 13 16 17 18 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>
3

> <PUBCHEM_CONFORMER_ID>
0004FDAE00000001

> <PUBCHEM_MMFF94_ENERGY>
49.1235

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17979355592869994527
10968037 39 18335142016125028452
11315181 36 18409733980328508664
11578080 2 13397260507104267361
12107183 9 17614274469231364080
12119455 92 17131832062232768268
12236239 1 17894911823939332472
12390115 104 18058182626085080385
13140716 1 18124042492647671979
13167823 11 18260546710869878954
13288520 33 18413110562935383988
13533116 47 17560803165873668934
13551218 46 18335699378279077146
13862211 1 18411696612741938503
14251731 8 18413108359833445412
15042514 8 18265900340339207675
15196674 1 18339081492866983670
15375358 24 18059861657760381758
16945 1 18339361980844988151
17804303 29 18342457079489904321
1813 80 16950569840017517950
19489759 90 17632578236392575720
200 152 18333730221525046080
20510252 161 18200878361749939497
20645477 56 18412826884513706980
20645477 70 16629975322170010718
21267235 1 18337961181139776595
2297311 6 18272662238086387748
23175994 123 16988847193664425520
23402539 116 18271801328681188893
23557571 272 18060149708685736172
23559900 14 18271522096131457520
2748010 2 17763745790863203399
300161 21 18408599275986343132
3004659 81 18335424526901247718
335352 9 18411418440953515093
3545911 37 18411983555644286836
4073 2 18041847333156952434
4214541 1 18410856572962664812
5104073 3 18411138073651222808
542803 24 17603870009688271300
559249 180 18261949653178559570
573450 72 18336256899535942826
59755656 215 18271252625730835854
67856867 119 18190181377070899668
9709674 26 18343027679244596062

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
12.3
2.01
0.66
17.8
0.5
-0.05
-0.99
-0.5
-1.5
-0.01
0.27
0.05
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.584

> <PUBCHEM_SHAPE_VOLUME>
195.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$