4084268
  -OEChem-05211302333D

 39 42  0     0  0  0  0  0  0999 V2000
   -2.2550    0.2447   -0.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057    1.2768   -0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -1.9150    0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -0.9843   -0.9345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    0.1905   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -1.0723    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -1.1396   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248    1.3490   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806   -1.2902    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444    1.1155    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -1.6751   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    2.7506   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -0.2430    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    1.6181   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -2.8328    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    2.4791   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    1.0679    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -3.3096    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    2.8083   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    1.3972    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968   -1.4780   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433    2.2674    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222   -2.6251   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    2.0186   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504   -2.3001    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    1.9116    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    3.0134    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    3.4805   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    2.8960   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9924   -0.3888    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -3.3648    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    2.9023   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.4158    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -4.2121    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378    3.4856   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565    0.9814    2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -0.9066   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    2.5246    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425   -2.9777   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4084268

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 0.33
10 -0.15
11 0.36
12 0.14
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.58
20 -0.15
21 0.16
22 -0.15
23 -0.15
24 0.4
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
5 -0.07
6 0.14
7 0.17
8 -0.17
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 cation
1 2 donor
1 4 acceptor
3 1 3 6 cation
5 1 3 5 6 7 rings
6 1 6 8 9 10 13 rings
6 14 16 17 19 20 22 rings
6 4 11 15 18 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
003E522C00000005

> <PUBCHEM_MMFF94_ENERGY>
81.0975

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18120091938072009473
10967382 1 18410295851886208653
1100329 8 17766003800488118105
11578080 2 17241872195410938198
11680986 33 18410292480437036577
11963148 33 17977094983894106755
12173636 292 17907009934836992652
12422481 6 18051939634096969002
12592029 89 18338238275022810568
12788726 201 17325495397801686450
12839892 36 18266164222496338883
13140716 1 18268435633779621969
133893 2 18197242315609566176
138480 1 18265896861146061902
14223421 5 18409165506867517201
14790565 3 16970272834705280452
14955137 171 17621352059670031931
15475509 8 17196880093602848997
15536298 74 18342459240153658335
16110190 28 18119782907767062856
18785283 64 18335421270593097576
19784866 170 18264492948032555569
20028762 73 17335348615488238231
20510252 161 17910119344972062129
20600515 1 17624981530352267442
20691752 17 17894631444042184195
20905425 154 18343869930451316532
21421861 104 18334573521126118505
21524375 3 18128538369338047710
22149856 69 18264231226570568275
22182313 1 18115013131250953061
23366157 5 18187365411131215506
23419403 2 17050724216615380880
23558518 356 18336834096085827993
23559900 14 18338232665858870543
2748010 2 18409444752692969389
3091708 16 9257429946760397194
335352 9 18122065300173685541
350125 39 18266750086723010041
352729 6 17759528054877900822
43471831 8 18337388365197869105
469060 322 17978248363237716145
474 4 18336825406717933651
5104073 3 18411709760116646427
5265222 85 17980206606638550852
5895379 119 15839605625637347297
59755656 215 18411138056218268900
6138700 20 18411426094885962310
7364860 26 18413670197147756874
9709674 26 18408324414958815491
9981440 41 18192428795152234355

> <PUBCHEM_SHAPE_MULTIPOLES>
453.41
8.06
4.02
0.94
6.89
0.67
0.11
-1.73
0.66
-4
-0.08
-0.77
-0.18
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.046

> <PUBCHEM_SHAPE_VOLUME>
237

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$