8765
  -OEChem-04262422413D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.0002    2.1146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -1.6687   -0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.6686    0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777    0.9840   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    0.9813    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0748   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    0.0748    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    1.0113    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    1.0113   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -0.7798   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -0.7798    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -0.8070   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -0.8070    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100    0.1294    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    0.1294   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805    0.0398   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    0.0405    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    1.7130    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    1.7134   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -1.5095   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760   -1.5094    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457    0.1608    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452    0.1607   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231   -2.3320   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200   -1.6531    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -2.3319    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195   -1.6533   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8765

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.2
10 0.1
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.9
4 0.1
5 0.1
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 2 donor
1 3 cation
1 3 donor
6 4 6 8 10 12 14 rings
6 5 7 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000223D00000001

> <PUBCHEM_MMFF94_ENERGY>
59.3307

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 9583253737688265592
10618630 7 18411417293569583676
11046707 91 18341612585877069352
11578080 2 18338497699417104748
11806522 49 18260547810481778808
12251169 10 15697995258029955025
12346177 29 17774995766015703205
12633257 1 15769768091436020034
12892183 10 15769784515411844586
13296908 3 18410566292870792477
13581323 91 17275108344538256149
13705890 14 17385725785998562628
14123260 362 8358252670116674279
14576447 43 18114181913434959114
15239191 94 18411140233639814251
15375462 189 18409173203153740152
15653759 3 16415482648798225585
17804303 29 17632583755436301697
18186145 218 16081375145798962272
18915474 69 18334017215524267022
19049666 15 15553065211573733476
19422 9 18410582785539719973
200 152 17894630344261537665
20112054 13 11815896764514052880
20281475 54 18410858758668560224
20291156 8 18410854360621867237
20361792 2 18409721880946829957
20645477 70 18113893900895317551
20671657 53 18408886273785023117
20871999 31 14129065854691130777
21665062 11 12607406598353933914
21713013 43 17240482537352161867
21731516 1 18410569591405539365
22485316 2 18410575084663449185
2255824 54 18265901448029138188
22646028 28 18410572889934940071
23402539 116 18115306670901229666
23503958 8 18131072597574552707
2838139 119 11820153000597740782
2871803 45 17530681017531299075
328317 168 8070028857012652923
4028521 119 12251902590086865775
465052 167 18268156521140639847
474 4 18049163568721352284
5262128 65 15430327905549369926
83771 10 18410856559745550964
94968 8 18260828253885428282

> <PUBCHEM_SHAPE_MULTIPOLES>
302.58
8.32
1.7
1.2
0
0.24
0
-5.12
0
0
0
0
0
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.166

> <PUBCHEM_SHAPE_VOLUME>
172

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$