4058
  -OEChem-04182419453D

 39 40  0     0  0  0  0  0  0999 V2000
   -1.9234   -1.2579    0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -2.0615   -1.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -0.9256    0.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -0.5659   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -0.7726   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -1.2027    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.2512   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -0.7106    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153    0.8976   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -1.3896   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -0.4735    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    1.5378   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    1.5775    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    2.8672   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    2.9068    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    3.5517    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -1.9883    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -1.7393    1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -0.2955   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -1.8430   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -2.2948    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -1.0538    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.4538   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    0.8375   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    0.3407    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -1.2841    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997   -0.6859   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884   -1.0114    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.6012    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344    1.0223   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    1.1220    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455    3.3687   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    3.4375    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509    4.5858    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110   -1.6527   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -3.0579    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068   -2.2837    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -2.0530    2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.6708    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4058

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
16
14
7
12
19
11
6
22
5
3
8
9
21
10
13
20
4
2
17
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.66
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.28
2 -0.57
3 -0.81
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.2
7 0.27
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_CONFORMER_ID>
00000FDA00000001

> <PUBCHEM_MMFF94_ENERGY>
44.0523

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17905045107589721113
10764073 3 15693263900597701915
11086676 242 18341337789532423123
12788726 201 18334307461082763026
13132413 78 18196381531112365965
13134695 92 18265895946460374959
13294875 104 17338452502453094337
133893 2 17617641594241378895
13538477 17 18041833987627803530
13764800 53 18199457771462759424
14181834 199 17912642707383834879
14787075 74 17825666922479539730
14817 1 18268158564832416421
14955137 171 17767716070830985294
15163728 17 11958357251888665251
15490181 8 17549813391780487214
15852999 172 17761762971159308437
15906896 17 18121481476114832991
16945 1 18189901924247695053
17357779 13 18200859739161711949
17980427 23 17273980336203521399
1813 80 18269846461184014926
20097449 115 18337111284241805643
20388701 513 18341621369132714399
20510252 161 18408880720497603130
20600515 1 18129675229917468850
20645476 183 17905870497435540128
21041028 32 18337679731990794657
21330990 113 17701847438730343646
21524375 3 17549520930488436508
22112679 90 18194148337059732969
23419403 2 18129925892909626809
23557571 272 18413394224504090030
23598288 3 18266160748232169834
2748010 2 18053631884685399256
305870 269 17332808756448673193
3071541 236 18048580539351859512
3250762 1 17767138505125299223
4175511 71 18268155429812517843
4340502 62 17689718559030964357
576247 118 18264475342602757259
5845 1 18128514119847225661
6442390 28 17695084205633119225
6992083 37 17988080135646526471
7364860 26 17765723798964127803
81228 2 18265354835998974251
9981440 41 17412140354523420370

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
5.06
3.61
1.51
2.54
3.52
-0.11
-4.14
1.68
-3.51
0.14
-0.06
-0.05
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.021

> <PUBCHEM_SHAPE_VOLUME>
201.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$