13891346
  -OEChem-04232406353D

 34 36  0     0  0  0  0  0  0999 V2000
    2.2693   -2.2041    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    1.7534   -1.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9427   -1.1210   -0.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311   -1.6139   -2.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.3210    0.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    1.8012    2.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -2.2796    0.8517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    0.6593   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925    0.5205    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    0.8119   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -0.2194    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    1.7316   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    1.8059   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    1.0784    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -0.1885   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -1.2998    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    0.8515   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -1.2547    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   -0.3382   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317   -0.2462   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    0.9287    1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    0.2202    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -1.0764   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    2.4999   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    2.6385   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -0.6247   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935   -0.1984   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848    1.3589    2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508    0.1288    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    1.9200    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    2.1946    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -3.0091    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -2.3093    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5289   -1.6194   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 23  1  0  0  0  0
  3 34  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13891346

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.09
11 0.4
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 0.47
17 0.47
18 0.11
19 0.09
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 0.63
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.4
31 0.4
32 0.4
33 0.4
34 0.5
4 -0.57
5 -0.62
6 -0.9
7 -0.9
8 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
3 3 4 23 anion
6 10 11 16 17 18 20 rings
6 5 8 10 11 12 13 rings
6 9 14 15 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
17

> <PUBCHEM_CONFORMER_ID>
00D3F71200000002

> <PUBCHEM_MMFF94_ENERGY>
85.0634

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.066

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 16486417560371661566
10912923 1 18272378572053896352
11045977 3 13830137217141690741
11545043 162 15985115088793262148
11578080 2 18198595831688559081
12236239 1 18341899588888185601
12403259 415 15936417740427003769
12596602 18 18060699494421645800
12616971 3 18337117778016027489
12788726 201 18060147543942707995
13544653 18 17967538934798696388
13760787 5 18187652400671770005
13911987 19 17533802626001854684
14178342 30 17417541202693434517
14294032 229 17702121179558203697
14386348 63 16588033419671757153
14844126 61 15879536357622434578
15183329 4 18115012027829168133
15188451 53 17774990285347244279
15375358 24 16732706077233197624
17138139 8 18125423461672051471
17349148 13 18341899588450452671
17357779 13 17385723573515607068
1813 80 18337401439268255276
18186145 218 16008750191129303577
18222031 100 18262230028749124546
19784866 240 18410008823828189655
200 152 18335139782604981849
20028762 73 18410849924644402362
20511986 3 18341039740609349929
20645477 70 17748826323837583346
21033648 29 16371007442225638189
21065201 7 16845024415520392924
21285901 2 16950271893239847031
21728266 224 17917706886121489143
221357 26 17603854608014734813
22646028 1 18413671305286034653
23175994 123 17022914445007721357
23366157 5 17699839924436614201
23557571 272 16199887106453311137
23559900 14 15213299695215927354
23596394 208 17095237008177866666
2838139 119 11023008071277036067
2871803 45 17603865572807667358
314194 84 18408044017512584978
3286 77 18131059416752223656
351380 3 18201437017242505959
4098825 35 18040708157410882077
439807 62 18191020300353978367
46194498 28 16371580339655425287
474 4 18122911090745973616
5104073 3 17346320457585225563
5283173 99 16008739187243536029
573450 72 18060143106898703641
57527295 17 16878773895144253107
59682541 52 17750493162460421999
602551 16 16988562428626786391
7471813 234 18410853257042716740
7495541 125 15770060544871151424

> <PUBCHEM_SHAPE_MULTIPOLES>
434.91
11.55
2.01
1.7
2.77
0.29
0.24
5.08
-2.55
-1.58
0.04
1.54
-0.24
-3.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.965

> <PUBCHEM_SHAPE_VOLUME>
227.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$