8515
  -OEChem-04192417273D

 25 28  0     0  0  0  0  0  0999 V2000
    0.4466    2.8877   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -2.3043   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -2.4623   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -0.2852   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -1.2061   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    1.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -0.7013   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -0.9979   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    1.6743   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    1.7877    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -0.3521    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675    1.2453    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    1.0605    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   -1.0001    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    0.3858    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    2.8731    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -3.1370    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -0.8970    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -2.6289   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    2.3180    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    1.6050    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551   -1.6555    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    0.7980    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8515

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.4
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.27
2 0.3
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.71
5 0.23
6 0.09
7 0.05
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000214300000001

> <PUBCHEM_MMFF94_ENERGY>
51.9039

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.781

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16032674851876007278
10608611 8 18412541041792828032
10616163 171 18339365287516352966
10967382 1 18338517439106681414
11132069 177 18411694374863289920
11578080 2 16843024584711847531
11680986 33 18267300026724372881
12382932 28 18411981364641234272
12403814 3 17603302643886198701
13132413 78 18411703222390678084
13140716 1 18266459810698433568
13221675 6 18409730676918116890
13380535 76 18412824659694605271
14144814 61 18410292510222245898
14790565 3 18195541302186557793
15196674 1 18410855442948312101
15309172 13 18339370669041497891
15442244 35 18265894657896592810
15536298 74 18343019982641576024
16945 1 18266741474753951077
17804303 29 18413112766253652212
1813 80 16807290195328201674
18186145 218 18268995293175995804
193761 8 18050567636067779877
19591789 44 18338238163385750683
20510252 161 18272370815306192688
20588541 1 18341614785026828022
21029758 11 18343012298861064217
21029758 27 18187940490056554005
21267235 1 18410301306458069514
21501502 16 18266179615637853036
2334 1 18410855455843750496
23402539 116 18271232846572584902
23419403 2 16255800678328467449
23463225 33 18408604734309560124
23559900 14 18343018857908809646
238 59 16237828795816969917
2748010 2 18410857624807516365
335352 9 17978509732760415628
34934 24 18410284831147781162
474 4 17096378413528812052
5104073 3 18410573980893427594
528886 8 18411412878168987306
53812653 166 18342453763943950480
54173680 148 18265335182276457739
69090 78 18413102853585132191
7364860 26 18197497548273203720
7832392 63 18412260670379878898
8809292 202 18334861648954695490
9709674 26 18341898497787547342

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
5.93
2.55
0.6
1.48
0.11
0
0.02
0
-0.43
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.59

> <PUBCHEM_SHAPE_VOLUME>
170.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$