6454574
  -OEChem-10101916093D

 37 37  0     1  0  0  0  0  0999 V2000
   -0.1172   -0.0307    0.6240 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342    0.4337   -0.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -0.7109    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.5175   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546   -1.1166    0.1587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2355    0.9291   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -2.3509    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101   -0.2297   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793    1.3604    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    0.0827    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    1.1645    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -0.8797   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    1.2797    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -0.7644   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647    0.3153   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -0.5070    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -1.5679   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.3739   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    0.3091   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -1.3464   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690    1.7774   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -2.6861    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -2.1550    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -3.1873    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    0.6322    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -1.0528   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -0.6222   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387    0.1172   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242    2.1461    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794    0.5289    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979    1.7625    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    1.9262    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -1.7359   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090    2.1260    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -1.5207   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702    1.2133   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848   -0.2682   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  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 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6454574

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.87
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.1
2 -0.9
25 0.4
32 0.15
33 0.15
34 0.15
35 0.15
36 0.4
37 0.4
5 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
3 6 8 9 hydrophobe
6 10 11 12 13 14 15 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>
1

> <PUBCHEM_CONFORMER_ID>
00627D2E00000001

> <PUBCHEM_MMFF94_ENERGY>
49.5802

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 14490192708954976044
10498660 4 18189039937750697637
114248 4 17917989494879836863
11471102 20 18202566176944701156
11543360 7 17346589811921412191
12251169 10 12179848298804766673
12363563 72 11600001085385115511
12500047 106 18261956348964125602
12596602 18 15068629296132596900
12670543 26 18202294576329965020
12730499 353 18411143519870518715
12815109 37 10663819680806205677
12916748 109 18334579031822470145
13583140 156 15357694219427612213
14252887 29 11242243031321693176
14911166 2 18343866623690384740
14943859 89 17385725794023994867
15375358 24 18343585174567951930
17834072 14 10807929354265483363
18186145 218 18411976940888281249
200 152 16630528431588419528
20281475 54 10591463049965549977
20300324 65 17775565338850834449
20432913 95 10665228137873999973
20645477 56 18113056060102467006
20645477 70 17988929929412281918
20671657 53 14692567745289727659
20871999 31 18263646319367651206
21119208 17 16917065555580710437
212847 35 18187359905136018960
21501925 9 10159693599159777331
221357 26 18060413608614144841
22485316 2 10665224848187403517
23402539 116 18411414016361818012
23402655 69 18060138730094907396
23500284 214 18261115175281603667
23557571 272 18338243781197621223
23559900 14 18411423908557873166
25 1 18412262809305474739
276578 36 17458059344090255874
2916195 48 18410849984214106401
314173 85 10087644823043135915
4028521 119 18410004417165428645
4047638 21 18333732412163939436
4072396 5 18272078376248451570
42 15 7853574621164775981
495365 180 17774991432351120474
4990 188 18202562865234895727
5283173 99 11599455629013489307
633830 44 18341048532586441127
9882013 296 11818998478326366153

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
10.84
1.63
1.03
3.27
0.57
0.01
-4.19
-2.9
0.37
0.54
0.36
0.07
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.568

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$