1311150
  -OEChem-05042415573D

 32 33  0     0  0  0  0  0  0999 V2000
    6.4068    1.1759    0.0020 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -2.2700   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.9460   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -0.1435   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828   -0.4136    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.0278   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -0.4154   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113    0.7653    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045    0.9759    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   -1.2136   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.5654    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897   -0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    0.9769   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -1.2545    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631    1.3954    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626    1.5114   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -0.7202    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    0.6628    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    0.4789    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.4755   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -1.9563    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    1.6380    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -2.2983   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    2.6491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725   -1.2580   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    1.6745   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -2.3353    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0925    0.7650    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3487    2.3611    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7047    1.5526   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    2.5880   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502   -1.3805    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1311150

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
45
41
11
47
43
55
24
17
13
49
28
52
44
25
27
51
9
56
18
2
54
5
40
42
29
50
14
38
26
16
12
48
58
57
37
8
33
36
39
53
19
15
22
23
20
32
31
46
6
7
3
10
4
34
21
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 0.19
2 -0.57
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.87
31 0.15
32 0.15
4 0.43
5 0.09
6 0.42
7 0.1
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
001401AE00000001

> <PUBCHEM_MMFF94_ENERGY>
55.0629

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17821731628518967160
10411042 1 17834114526647176907
10595046 47 18412823598953591167
11595378 159 16950830423730176276
117890 112 18411981364641234056
12107183 9 17688869735467817618
12236239 1 18187363229129560707
12596602 18 17240484727621972617
12916748 109 18410862040123612859
13167372 99 18340770329826625632
13533116 47 17632296718814838758
13785724 45 17689995635782004578
14251764 18 18259697918237393402
14341114 176 18408891715228628924
14933364 13 18410578383197968737
15048467 5 18410573985214969028
15183329 4 18271531901399037970
15196674 1 18410855468723377633
15501527 16 18411139138744939737
17834072 33 18342736338347840798
19489759 90 15430032150402459653
20281389 69 18260265226686301917
20645477 56 18410574006731899607
20645477 70 17631742582355894510
21236236 1 18412544349561542399
212847 35 18413668007051864400
21652331 79 18335137574817906797
23402539 116 18343577456443136519
23402655 69 18343018908942054118
23559900 14 18272928358059195168
245318 6 16882463014475793508
2916195 48 18411696612319737600
29717793 49 17418099784949842268
300161 21 18202278126357365954
3004659 81 18410014291680324850
335352 9 18411139113634831078
34797466 226 17632304513710794444
351380 180 18411699885148094501
351380 3 9727633895049579861
3545911 37 18411702092977503976
4073 2 18040722510675231330
4214541 1 18410574002331391783
42788 4 18410856559661050982
4325135 7 18201434809861073791
5104073 3 18335420175028414650
542803 24 18411135835614382678
59682541 35 18261686926514636537
59755656 520 17458061577368092731
77779 3 18410575097680089962
8272917 22 18342177726807709022

> <PUBCHEM_SHAPE_MULTIPOLES>
352.31
15.57
1.78
0.6
2.63
0.14
0
-6.12
-0.01
-0.32
0
-0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
750.622

> <PUBCHEM_SHAPE_VOLUME>
196.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$