5312145
  -OEChem-04242416253D

 37 38  0     0  0  0  0  0  0999 V2000
    1.2737    2.2047   -0.6005 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    2.8397   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    2.9514    0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.6708   -1.5633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370    1.2331    0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764   -0.9353    0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -2.6829   -1.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    0.8134    1.6154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -2.8968    1.3324 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.7066   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    0.7478   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    0.0740   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    0.1425    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.5390   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -1.1230   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -1.0544    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -1.6870    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -1.3472   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    0.3474    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -3.6151   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.1492    2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    1.4688   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    0.4907   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    0.6168    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -0.8909   -2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934   -1.6074   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -1.4842    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -2.9061   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654    0.1531    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -3.3569    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188   -3.3069    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -3.7756    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -4.5822   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545   -3.2735   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    2.3696    2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    2.2788    2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    2.8804    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  2  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 29  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312145

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.45
10 -0.01
11 0.51
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.1
18 0.41
19 0.72
2 -0.65
20 0.37
21 0.37
22 0.42
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.65
30 0.4
31 0.4
4 -0.76
5 -0.62
6 -0.62
7 -0.87
8 -0.87
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 cation
1 7 donor
1 8 donor
1 9 cation
1 9 donor
4 5 6 8 19 cation
6 10 12 13 15 16 17 rings
6 5 6 11 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00510E9100000001

> <PUBCHEM_MMFF94_ENERGY>
69.4911

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.915

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16235330683654319055
11578080 2 18194655229132623317
11725454 13 9988936527231258865
12553582 1 18262233318546419038
12596599 1 18411133658235086958
12633257 1 17558248961406654426
13583140 156 17971773305060636729
14178342 30 18271513278146659714
14251757 17 17537391371935948391
14844126 61 17321790125351906866
15375462 189 18260840263015115852
17349148 13 18131346419626098973
17492 54 8068297104581586585
18522851 12 18335423443783551158
18981168 100 11167102556713076212
20291156 8 18189050911222924154
20723712 36 18054530022830028209
21330990 113 17333957260451805676
21427221 339 18267885920372126953
21731516 1 18261382343537719270
22445834 79 18337959011943882917
23419403 2 15174072491569793293
23598288 3 17825665543620912334
23598291 2 18339372966527397356
23598294 1 17628937891122132559
23728640 28 17398353487627464562
238 59 17097194254802767998
465052 167 18188790348716297865
6992083 37 18340763741467826939
7097593 13 18411705391206373737

> <PUBCHEM_SHAPE_MULTIPOLES>
394.4
6.35
3.73
1.79
0.14
1.2
-0.42
2.95
-2.16
-0.93
0.37
-0.43
-0.4
-3.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.616

> <PUBCHEM_SHAPE_VOLUME>
225.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$