15279
  -OEChem-10171907373D

 28 29  0     1  0  0  0  0  0999 V2000
    0.7495   -1.3410   -0.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    0.5038   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -0.0604    1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -0.3235   -0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -1.9290   -0.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0207   -0.8064   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.3443    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -0.0255   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -2.8049    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    1.6412    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    0.8729   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    2.1832   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    2.5651    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    0.0260    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -0.8458    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725   -2.5668   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888   -0.6652   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -0.9784    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -3.3001    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -2.2175    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -3.5712    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432    1.9403    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    2.9215   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814    3.5905    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -0.2071   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   -0.1770    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793   -0.9201    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897   -1.8343   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15279

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.78
15 0.3
2 -0.23
22 0.15
23 0.15
24 0.15
25 0.37
3 -0.57
4 -0.73
5 0.28
6 0.14
7 -0.14
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 donor
5 1 5 6 7 8 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00003BAF00000002

> <PUBCHEM_MMFF94_ENERGY>
40.9432

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18342457083869261077
11067466 332 18261398870640407244
11471102 22 18411422825313374744
13140716 1 18124303059412160904
14251717 144 18340203089517100719
14252887 29 18059581252151607766
15207287 21 17895464946743836867
15375462 189 18263937535340615451
15501101 241 18335703857739757613
15502708 68 18268142235319511145
15757776 16 18410855455928393430
16945 1 18412255130304713796
19049666 15 18187918431468512141
20201158 50 18260269633333108859
20645477 70 18342170081823528871
20871998 22 18129106623671187846
21501502 16 18265619775372979996
2255824 54 18340211902484108565
23728640 28 16462759123320695234
257057 1 18048588231701622682
2748010 2 18054774101779505156
31174 14 18411133641118177197
33824 294 18337388356908848771
54173680 148 17547572578836192494
581208 293 18339639057105281253
7364860 26 18343303703400879389
77492 1 17346313851667073925
81228 2 17334487212403853684
8272917 22 18340495559747408061

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
5.59
2.71
0.88
7.93
0.14
0.09
2.21
0.56
-2.36
0.53
0.11
0.13
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.521

> <PUBCHEM_SHAPE_VOLUME>
159.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$