854057
  -OEChem-05072412243D

 30 31  0     0  0  0  0  0  0999 V2000
   -3.0183   -3.1272    0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -1.6219   -1.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -0.3826   -0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    0.3795    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    0.6292   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -0.9616    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.3906    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    1.8899   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.3450   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    2.6513   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    2.9010   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -1.3297   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    0.6773    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489   -1.9036   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -1.2923   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    0.7149    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.2699    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -1.4401    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -0.8405    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -1.3129   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654    1.2103    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    2.1079   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    3.4381   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    3.8811   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -2.1313   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    1.4447    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -2.0590   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    1.5078    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -0.2414    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -3.7379   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 30  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
854057

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 -0.15
16 -0.15
17 -0.15
2 -0.57
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.6
30 0.5
4 -0.14
5 0.1
6 0.2
7 -0.15
8 -0.15
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
000D082900000001

> <PUBCHEM_MMFF94_ENERGY>
57.5874

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341328895193392064
10616163 171 18410858728968039462
11132069 177 18410292488969267328
11265709 11 18265337381684620787
11405975 8 18269837524021424466
11552529 35 17847062207063775027
12173636 292 18048314440369170541
12346177 29 18335414630215000836
12363563 72 18189905394602869491
12500047 106 18192993721038602476
12553582 1 18120957223885605999
12623949 98 17487922183170401838
12969540 114 17972020462943054805
13004483 165 18270101522449634143
14289901 80 18334299756101006864
14965852 173 18411139100090162528
15042514 8 18335431140670511099
15099037 37 18411412938651963754
15669948 3 18188490159933932552
17357779 13 18269256015060532575
17539 30 18339348734975826703
19141452 34 18271814536027598203
20510252 161 18125160433458408417
20524608 308 18338237038088215601
20645477 56 18266182738053080185
20681677 76 18271794740412736488
20871998 184 18338528434692509549
21524375 3 17612029278908382921
221490 88 18343588434807040038
22943178 12 18201436944211847586
23388829 49 18051976114895370765
23402539 116 18113898252351211866
23557571 272 18343589520953705236
23559900 14 18197779895877199254
257057 1 18193840564320113129
5104073 3 18343297051335425706
6049 1 18202007603631636624
633830 44 16806466733816312962
69090 78 18267303132202077017
81228 2 18334576836988849393
8809292 202 18268153067564433946
9709674 26 18270681957167074494

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
7.58
3.03
0.92
7.63
0.22
0.01
2.09
-0.35
-4.02
0.35
-0.06
0.09
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.605

> <PUBCHEM_SHAPE_VOLUME>
183.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$