25069
  -OEChem-10171907373D

 33 33  0     0  0  0  0  0  0999 V2000
    2.5478    0.0009    0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805   -0.0012   -1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808   -0.0029   -1.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    0.0000    0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    0.0004    0.0779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    0.0005    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.2084    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -1.2076    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    1.2086    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -1.2075    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.0007    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5183    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -2.5180    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    0.0005    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945   -0.0008   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    0.0001   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -0.0003   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    2.1445    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -2.1433    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    2.6146    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    3.3646    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    2.6147   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -3.3640    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -2.6133    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -2.6154   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    0.0010    2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523   -0.8909    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523    0.8917    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -0.0011   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    0.0026    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    0.8970   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -0.0120   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600   -0.8855   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25069

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
44
36
23
53
50
42
34
21
43
11
12
33
3
48
28
37
19
10
41
40
18
38
35
47
32
7
46
16
27
26
39
52
6
49
20
9
31
25
4
45
24
51
30
29
17
13
15
22
8
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
10 -0.15
11 0.08
12 0.14
13 0.14
14 0.3
15 0.57
16 0.78
17 0.3
18 0.15
19 0.15
2 -0.57
29 0.06
3 -0.57
30 0.37
4 -0.48
5 -0.73
6 0.12
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000061ED00000001

> <PUBCHEM_MMFF94_ENERGY>
66.8325

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18338790122623356533
11680986 33 18054499485564873057
12119455 92 13840262611079165200
12236239 1 17530964688053774274
13140716 1 18266744768967461521
13288520 33 16200432476910066845
13538477 17 18114172064695063666
13760787 19 16877654665274311043
13760787 5 18335417924486630451
14115302 16 18261113010470354340
14420673 8 10372831678528262732
14911166 2 18410848880443986191
14993402 34 18334008397829677885
16752209 62 18337940195602482065
16945 1 18410567392661488803
18186145 218 18409163354746205625
187816 3 18411132541627615885
19784866 240 15410901777307435420
20645476 183 17603583058000920275
20645477 70 16773805754051265502
20871999 31 18342457006681428852
21339142 51 18262241126506683027
21501502 16 18050278176952477689
21637258 2 15410598290533623325
22713019 99 18059283344719504951
2334 1 17977941620419815313
23379529 103 17340106146540767495
23402539 116 18343302543860131188
23493267 7 17385436605771518993
23557571 272 18196100060799536986
23559900 14 18341051917516672440
25147074 1 18122617254488485809
2748010 2 18051122885308253251
2838139 119 16081635725727916023
3286 77 16271917259544070105
3759504 43 17458343061187919411
4175511 318 17967530185881768591
465052 167 12390935917545850557
53812653 8 18335702693666184561
559249 180 18192150392048161946
9709674 26 18201451225057605198

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
9.01
1.77
1.17
9.27
0
-0.37
0
-3.68
-1.31
0.32
-0.63
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.336

> <PUBCHEM_SHAPE_VOLUME>
184.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$