312505
  -OEChem-05221301303D

 31 32  0     0  0  0  0  0  0999 V2000
   -1.9389   -1.5280    0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    0.0383    0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -0.6930   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    0.6764    0.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -1.4983    0.3435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -0.7765    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354   -0.5129   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -1.9185   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -0.5912    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627    1.1647    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    0.3477    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    2.4699   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    0.8357    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    2.9579   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    2.1409    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -0.7251   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -2.3880   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -0.5248    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -0.2314   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7242   -0.0704   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981   -2.4202   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -2.5659   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    1.3355   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.6715    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    3.1177   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    3.9741   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    2.5276    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541   -1.4388    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887   -2.0827   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -2.3585   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294   -3.4014   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
312505

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.12
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 0.78
17 0.3
18 0.1
19 0.1
2 -0.23
20 0.1
21 0.1
22 0.1
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
3 -0.57
4 -0.55
5 -0.73
6 -0.1
7 -0.2
8 -0.2
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 10 11 12 13 14 15 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>
4

> <PUBCHEM_CONFORMER_ID>
0004C4B900000002

> <PUBCHEM_MMFF94_ENERGY>
46.305

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18410290302952460333
12363563 72 18410863143935632102
12553582 1 18187929439005364779
12892183 10 14692297192299000462
13533116 47 18199468943147482659
13583140 156 15266773309039719675
13955234 65 18054230100831579417
14178000 29 18411699902264569319
14252887 29 18339357573486070872
14508225 48 18261109634711021244
14866123 147 18123754149865124929
15342816 4 18339934740197830334
15352361 1 18411419488303484454
15442244 35 18410859880246134761
15848700 24 18410849979760480667
17492 89 18195807599334198943
17539 30 18191580844207452508
18186145 218 17822844394816667377
19141452 34 18127699235971427777
19784866 34 8430316835560086263
20281475 54 18340775853486812512
20374829 77 18410289181754752515
20388580 30 18409732888895125604
20645477 70 18263075690481878219
20671657 53 18409451405597421077
20871998 22 18410853278527920864
20871999 31 18114745936507595372
21452121 199 18408322181634142496
21728266 224 17970900060847305130
221490 88 18117845627501186059
23114952 82 17823135812047109093
23402539 116 18338233752311653078
23403322 49 18410292471647025131
23557571 272 18335973195634911456
23559900 14 18337383932870916521
2871803 45 18333729087759402530
3286 77 17489864955612083459
3421961 26 18341047510020364192
4416823 128 18411138017679425600
4463277 69 18130788962155185765
49207404 50 11023833928577613525
5207 123 18412821374555956701
5281201 14 18115301315140484285
7364860 26 18196373842984016064
76465 3 18413387622554020958
7970288 3 18411134714729256102
81539 233 17901107739265784092
9709674 26 18118120505719307867
9971528 1 18340480153525631209

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
9.36
2.93
0.9
2.21
1.25
0.09
-9.77
1.7
-1.95
0.47
0.04
-0.15
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.226

> <PUBCHEM_SHAPE_VOLUME>
182.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$