7577
  -OEChem-04242416073D

 29 30  0     0  0  0  0  0  0999 V2000
    4.7718   -0.0001    1.4279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    0.0003    1.4278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.0001   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -0.0002   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    0.0000   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -1.2080   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    1.2079   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    1.2079   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -1.2079   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -1.2081    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061    1.2081    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    1.2080    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -1.2080    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -0.0001    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    0.0002    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -0.8649   -2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.8647   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -2.1536   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    2.1564   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    2.1535   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -2.1565   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494   -2.1560    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    2.1561    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    2.1559    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -2.1558    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -0.8756    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.8755    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -0.8751    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992    0.8759    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  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 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7577

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.1
15 0.1
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
28 0.4
29 0.4
3 0.29
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 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>
00001D9900000001

> <PUBCHEM_MMFF94_ENERGY>
59.5807

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18339361975684831618
10498660 4 13470688122716001147
10799339 124 18410856533869985889
11046707 91 16153420623797029368
11132069 177 18273220798435247151
12251169 10 18410855468723371383
12363563 72 15502094150322426655
12382932 28 18413388730628923796
12507560 40 18270400486210829524
12633257 1 18410575119022817731
12696612 119 18410013264518451340
12707595 3 14490192734387130772
12892183 10 18338798914062254297
13296908 3 15719105881283046871
13581323 91 18259708886787379863
13693222 15 18187081788565238549
13705890 14 12468639409250171862
13764800 53 16271934847683144887
14576447 43 11746933192297546864
15239191 94 15864073160800370016
15375462 189 17822282466775396890
15653759 3 18334012770048434468
15775835 57 16200428061456820174
16752209 62 13045930335687352213
17804303 29 18191316982817503431
1813 80 16877950391100306822
18186145 218 13038913239087477901
19050596 39 18410856602589462547
19784866 240 15357699678083028331
19862831 5 9223229645804018189
200 152 18270098219687959527
20361792 2 15719112469879105407
20645476 183 12031783643930760357
20645477 70 13984952873785372299
20671657 53 13551191078388552838
20767249 442 15769779043639255803
20871999 31 8862947173657982787
21065199 12 18410856529575018697
21713013 43 11097865107147967041
21731228 192 18060416932349094158
22646028 28 15719111357366335971
22926399 37 13901911102962475011
231179 274 15195566805895240130
23402539 116 18343012303704235949
23403322 49 14345783929467325736
23500284 214 16558749031124754279
23557571 272 13182443538675492965
23559900 14 17915486959265389511
25 1 12175631701982745444
26918003 58 17894346696442708473
27216 239 17060049406410817227
4028521 119 12679465270270248107
42 15 18041002834320598625
4280585 95 11028838781159836768
465052 167 15068925074125350425
474 4 14476956813417283538
5374978 207 18408895044345332537
7097593 13 18411413986508322686
90316 7 18187654565900303109

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
8.4
1.41
1.25
0.03
0
-0.04
0
4.99
0
-0.06
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.237

> <PUBCHEM_SHAPE_VOLUME>
165.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$