2794081
  -OEChem-05201316223D

 38 40  0     1  0  0  0  0  0999 V2000
   -3.4912   -0.7501   -0.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644    0.1132    2.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263   -1.5634   -2.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -0.4201    0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308   -0.1971    0.6104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0686    1.2801    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -0.8858   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    2.0318   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    1.4676    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -0.2863    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -1.1157   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.6639    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    0.2509    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -0.1857   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -1.9902    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    1.5895   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -1.5242    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -2.4195    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    0.7291   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    2.4847   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    2.0553   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -0.7398    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    1.7188    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -1.8194   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -0.1057   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    1.6666   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846    3.0947   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807    1.9811   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077    1.1021    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646    2.5276    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    0.9330    2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234   -2.6995    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    1.9677    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -1.8819   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -3.4521    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896    0.4156   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504    3.5176   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    2.7528   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  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 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2794081

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
14
12
8
11
7
13
5
2
10
4
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 0.54
11 0.66
12 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
5 0.58
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
3 6 8 9 hydrophobe
5 1 4 5 7 11 rings
6 12 13 14 15 17 18 rings
6 13 14 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
002AA26100000001

> <PUBCHEM_MMFF94_ENERGY>
54.1733

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16444494293979105786
11578080 2 17914865730753659328
11640471 11 18200328666033834592
11796584 16 16343154536946831870
12173636 292 18334864956237801307
12236239 1 18201722825582586378
12553582 1 17972872562800539234
12714826 92 17346317150307581935
13009979 54 18059574625228352490
13134695 92 17678154041790007490
13224815 77 16805317790766245309
13583140 156 17897451593073707985
14115302 16 17703788059599697715
14250199 8 18260542333649344933
15342168 16 17822870778141695845
15664445 248 17123357233402922469
16752209 62 17489575788729046191
16945 1 18114453509496148746
17349148 13 18334002900899222112
17980427 23 18198600234377281330
1813 80 17979923713884847494
18186145 218 17312823758103003610
18219364 16 16950560029779405085
18981168 100 16009299886613001333
19862831 5 17917440834288039912
19930381 70 17829338225906225449
20600515 1 16415187936832757242
20645476 183 18272655645026842559
21033648 29 16009018514789423940
21486144 27 17676215675144968195
21639500 275 18260263092461790322
21864079 5 18040992908467061349
22907989 373 17035307298525835574
23227448 37 18334301954992581833
23402539 116 18264481798698765146
23419403 2 13341694496634898594
23557571 272 16988268884765385890
23598291 2 18341890758050342295
238 59 18190736629972791286
25 1 18114470036878261880
2748010 2 17757855677039993936
3082319 5 18341609338897526935
312423 11 18413102875165678255
474 4 18114748242984342860
6049 1 16515964757418834751
6287921 2 17749970945280269916
633830 44 18335995250080557548
7615 1 18341313548810870303
77492 1 18201720652170904954
7832392 63 18264201409578393492
84936 182 18270400624130389912
90525 40 18202566159501315495
9981440 41 17834388300309215584

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
7.94
2.53
1.6
1.98
0.54
0.37
2.16
1.11
-1.69
0.3
1.54
-0.52
-1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.345

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$