4543
  -OEChem-03112017233D

 41 43  0     0  0  0  0  0  0999 V2000
    4.5685   -1.6438   -0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    0.9950   -1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.3405   -1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -0.1934   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.8689   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.3940    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -0.8273    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    1.0201    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -1.3179    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -0.6570   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    3.2101   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -1.8896    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    1.5253    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -0.9888    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -1.7185    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    3.7023    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.9904   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -2.3345    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    2.8613    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894   -2.5684   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.8074   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    1.8730   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    2.1008   -2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    0.4750   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -2.3753    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -0.1782   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    3.8824   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -2.3813    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    0.8925    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -1.0267    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    0.0037    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -3.0032    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -1.9819   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -2.0540    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    4.7432    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -3.1550    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    3.2468    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -1.6695    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -3.5960   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420   -2.2835   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -2.5369   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4543

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
18
15
19
20
12
17
13
5
3
8
4
16
2
14
10
6
9
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 0.27
18 -0.15
19 -0.15
2 0.14
20 0.27
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
34 0.15
35 0.15
36 0.15
37 0.15
38 0.36
4 -0.14
5 -0.14
6 -0.06
7 0.03
8 0.03
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 4 7 10 12 15 18 rings
6 5 8 11 13 16 19 rings
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
000011BF00000001

> <PUBCHEM_MMFF94_ENERGY>
63.6734

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18267591195490295665
11680986 33 18189330354827868315
12788726 201 17978783506966382810
12839892 36 17330265585679568715
13027679 85 18338233761033553973
13533116 47 18197220463475821195
14790565 3 17688869731100029652
16945 1 16956154452569152905
17980427 23 17131564846927340929
17980427 26 17485360406665694872
1813 80 17917446310339869502
20028762 73 16395229979633636175
20600515 1 18264794106428029486
21339142 36 18339360747588195470
22182313 1 18263340620759423949
22907989 373 18122919637814678694
23175994 123 18341896268519958055
23419403 2 18340753918999089652
23557571 272 18196940968135980470
23558518 356 17114935600745561115
23559900 14 18189048854049809423
23566358 27 18125154098471103287
238078 22 18263929851986962158
2748010 2 17969203707399314023
283562 15 18264778653774183706
3729539 64 18049465900459991236
458136 41 17834968842084164225
4663303 62 18267015240438412771
57262259 84 18268155249471279750
59554788 248 17469009595029196661
6442390 28 16972244842883624411
7364860 26 18194401319239161289
81228 2 17982453698307392376
84936 31 18058161924199632406

> <PUBCHEM_SHAPE_MULTIPOLES>
406.61
7.01
4.17
1.44
3.77
2.78
-0.12
-9.43
-1.48
3.44
0.44
-0.11
0.62
2.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.036

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$