71749220
  -OEChem-04282214493D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.0584    1.9208    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    3.7344   -1.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    0.0116    0.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -1.1446   -0.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -0.8130   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -0.2242   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -0.9930    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.0356   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -1.7755    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -0.5917    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    1.3929    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    2.2417    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.5987    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -1.1607   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    3.6911   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -1.1748    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005   -1.7368   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -1.7438   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.8138   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -0.1997   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    0.8156   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -1.5197    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -0.0321    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946   -0.5528   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -2.0365   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -2.8090    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -1.8299    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450   -0.2091    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    2.2156    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    1.8251   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585   -0.1675    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -1.1558   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    4.1861    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    4.2546   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -1.1820    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -2.1779   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -2.1922   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    3.3197   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71749220

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
13
29
25
23
3
22
14
28
17
19
24
20
18
27
26
16
4
5
11
15
7
12
2
6
8
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.12
11 0.57
12 0.06
13 -0.15
14 -0.15
15 0.28
16 -0.15
17 -0.15
18 -0.15
2 -0.68
28 0.36
3 -0.48
31 0.15
32 0.15
35 0.15
36 0.15
37 0.15
38 0.4
4 -0.9
5 0.3
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 4 cation
1 4 donor
6 10 13 14 16 17 18 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0446CE6400000001

> <PUBCHEM_MMFF94_ENERGY>
54.7013

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17834110123371242460
10989021 7 18341898501960766440
11578080 2 17604137207666449428
116883 192 18342452591433884645
12363563 72 18410011022482511314
12532896 13 17474665053598674812
12553582 1 18339659874696259682
12707595 3 18334860549427568203
12759256 9 18198619019915406498
13681431 1 18339643454983117192
14181834 199 18057874947354075789
15501101 241 17489581273259845050
15502722 9 18048879885861458125
15906896 17 17684380455193041104
16945 1 18047177837445575768
17357779 13 18129924694449837477
1813 80 18342749502327754974
18785283 64 17828206823966909121
20097449 115 18410575088984485064
20361792 2 18341896285610227951
20600515 1 18412259549557250882
20645477 70 18195515112050506199
20671657 53 18408602569514369331
20711985 344 18121495761154797994
21041028 32 18341620325920067305
21296965 67 18341610408402678771
21304303 282 17251140979696580780
21524375 3 17185312586933453976
22112679 90 18196117497992491624
23114952 82 18116431634136248781
23175994 123 18408323276697659799
23402539 116 18341608175278452938
23419403 2 17899659553808478980
23526113 38 18188477081901168395
23557571 272 18268142059853359204
2748010 2 18341878676428781256
31174 14 18117847818008340379
3729539 64 17828511359356626348
458136 41 17615708652947305169
5845 1 17846213324036522872
5902787 121 18335418018928899483
6049 1 17822570637780246951
6138700 20 18193287514752229812
6442390 28 17119185230435519312
6786 2 16891770452917583405
7364860 26 18196093467439318048
81228 2 18196938768511117216
84936 31 18124877021334733645

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
5.94
3.52
1.39
1.06
5.5
0.13
-5.87
0.21
-0.8
0.66
0.2
-0.27
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.485

> <PUBCHEM_SHAPE_VOLUME>
197.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$