11673547
  -OEChem-05032420083D

 39 42  0     1  0  0  0  0  0999 V2000
   -3.6924    2.6023   -0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -0.6659    0.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    2.6149    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -0.4926    1.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1944   -0.8015   -1.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3585   -1.5547    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -1.7571   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.9366    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535    0.5980   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    1.1989   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -0.0705    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.8014    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    1.3462    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -0.1327   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    2.0037    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -2.2044   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    1.2703    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -0.8869   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -2.9378   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -2.2804   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    2.0151    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -0.6681    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.2188   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569   -1.2685    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -2.4979    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108   -2.7948   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -1.5797   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    1.0256    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    1.7178    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    1.2795   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    0.5276   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    0.7687   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967    2.9419    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    2.0048    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    3.0913    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -2.7573   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -0.4181   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -4.0227   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005   -2.8524   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 21  3  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11673547

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.28
11 0.1
13 -0.15
15 -0.15
16 -0.15
17 0.07
18 -0.15
19 -0.15
2 -0.84
20 -0.15
21 0.48
3 -0.56
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.37
5 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 cation
1 3 acceptor
6 11 12 13 14 15 17 rings
6 12 14 16 18 19 20 rings
8 2 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00B21FCB00000001

> <PUBCHEM_MMFF94_ENERGY>
95.8757

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18407759222657821673
10967382 1 18123188991834568682
11578080 2 17677041339948115236
116883 192 17910112409010945894
12553582 1 18051417262462393826
12788726 201 17131280043446662113
13140716 1 18337394846382731314
13224815 77 18410012164922141264
13296908 3 18410293605412746867
13944108 23 16241508796716252909
14022347 108 17762627187499693846
14223421 5 18336553810403692619
14790565 3 18265060317835275068
15042514 8 17185313141596431226
15196674 1 18410575097584949560
15219456 202 18334295378859406033
15309172 13 18193840568293327104
15442244 35 18269274551875748121
16945 1 18267022756478310434
17492 89 18412544314474265063
18186145 218 18271817847257310284
19049666 15 18261114054100051475
19591789 44 17329996205473005994
200 152 18129093588904412671
20645477 70 18272086080538773878
21033648 29 17314223372440057285
21501502 16 18411133636865414279
21524375 3 17984427609690011140
221490 88 18409454674136377994
22393880 68 18342462555973932388
2334 1 18411982498354390186
23366157 5 18186520990944417746
23419403 2 14423976751413109818
23557571 272 17385448738800811927
23559900 14 18267860597751254378
2748010 2 18408606980624928718
335352 9 18194682553518375094
34934 24 18194116322379153682
350125 39 18410862079005418635
5104073 3 18408888429578648417
543358 83 18268150855709062940
59755656 215 18337956821357542215
6287921 2 18115041812530755540
633830 44 18129958870006096388
7364860 26 18412826859281934378
74978 22 18339922610967638319
77492 1 17632579352852236675
81228 2 17550110255957459034
84936 182 18130219449956408264
90525 40 17846215540461492823
9709674 26 18410292467431140239
9981440 41 18266168629633776008

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
7.77
3.12
0.97
0.93
0.05
0
-1.8
0.22
2.26
0.11
-0.98
0.05
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.279

> <PUBCHEM_SHAPE_VOLUME>
221.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$