169159
  -OEChem-10101914453D

 36 39  0     0  0  0  0  0  0999 V2000
   -0.8813    2.4873   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496    0.8334    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    1.8367   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -2.9140    0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    0.9431   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    1.6260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    0.2855   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    1.1944   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    0.7495   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -1.0814   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -0.6585   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    2.3620    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.5525   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -1.8626   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -1.1855    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482    0.2915    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -1.2102    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561    1.1403   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282   -0.3302    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -3.3591   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -2.6673    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    3.0715    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    2.8337   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    2.8330    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -2.6268   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820   -1.7515    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641   -0.6536    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -3.7206    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -3.7195   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -3.8191   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -3.1338   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -3.1317    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093    3.3672   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    3.6067    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.3662    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -3.8788    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 21  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169159

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 0.03
11 0.03
12 0.58
13 -0.15
14 -0.17
15 -0.17
16 0.62
17 -0.14
18 0.62
19 -0.14
2 -0.57
20 0.14
21 0.42
22 0.3
25 0.15
26 0.15
27 0.15
3 -0.57
36 0.4
4 -0.68
5 -0.48
6 -0.48
7 0.12
8 0.08
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000294C700000001

> <PUBCHEM_MMFF94_ENERGY>
74.0296

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.932

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16470611355036602184
10411042 1 18266459797914284198
10608611 8 18410571803366262453
10616163 171 18267586986263667583
10967382 1 18410573967976863204
1100329 8 17980201885472161792
11578080 2 17241870026742519630
11680986 33 18409172112179169362
12403259 226 18336261224130302869
12633257 1 18198632042393469627
12788726 201 17560532702776342049
12839892 36 18267284612629975922
13140716 1 18124592234933430656
138480 1 18410575076653802276
14178342 30 18339348752034629968
14223421 5 18410291458023836510
14790565 3 18268155245503964313
14866123 147 17333374497998968442
15196674 1 18410855456381918127
15442244 35 18339080367843885074
15536298 74 18413389826146251470
16945 1 18410855464465437549
17492 89 18410012160564883907
17804303 29 18267308633754431494
1813 80 17240484714625950158
19591789 44 18193557757618632691
20028762 73 16687116202146780406
20510252 161 18271524170226037337
20739085 24 18048345295994519065
20905425 154 18341618143796859230
21267235 1 18338806602096373178
21421861 104 18114454574816856746
21501502 16 18412545392336021578
221490 88 18408892832231719650
23184049 29 18411139112875026134
2334 1 18194965377357552291
23366157 5 18113901555197036158
23463225 33 18410575110533206973
23559900 14 18412541011991645170
2748010 2 18267303312490158415
335352 9 18266741264506262847
34934 24 18411132575903140007
350125 39 18193843643595717841
4409770 3 16960685128017932846
5104073 3 18410857659447135715
59755656 215 18410577288719793388
7364860 26 18412262826981047106
9709674 26 18410577309467181487
9981440 41 17975974594339725208

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
7.78
3.7
0.59
0.28
0.78
0
0.8
0.01
-1.12
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
942.465

> <PUBCHEM_SHAPE_VOLUME>
222.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$