282014
  -OEChem-09042103113D

 34 36  0     1  0  0  0  0  0999 V2000
    0.1896    0.7312   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -1.4745    1.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -2.0885   -0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155    2.6541   -0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    0.7556    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -1.6763    0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5972   -0.4090   -0.5140 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2797   -2.0010   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -0.7561   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    0.5175   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -0.0975   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -0.8664   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    1.6610   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -0.6326   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    0.7241    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    0.2764   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348    1.5393   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683   -0.3452   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    1.0113    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741    0.4766    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -2.5349   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.5547   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -2.4535   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646   -2.7152    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    2.6449   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -1.4884    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -1.2760   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    1.1451    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4066    0.1904   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1018   -0.7654   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    1.6512    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -1.9665   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    3.4404   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947    1.3372    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
282014

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
8
3
4
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.08
11 -0.14
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.68
20 0.08
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
4 -0.53
5 -0.53
6 0.28
7 0.42
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
18

> <PUBCHEM_CONFORMER_ID>
00044D9E00000001

> <PUBCHEM_MMFF94_ENERGY>
57.4611

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.704

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17833832664674938750
11045977 3 18040726861271113883
11471102 20 18409166593483758614
12107183 9 17623861127855929713
12236239 1 18201718436505532053
12403259 415 17822005385228379429
12616971 3 18343297042333994823
13140716 1 18333730247606430866
13167372 99 18199754648572463129
13167823 11 18273211993494074423
14739800 52 17489007362908529352
15196674 1 18411136969670573079
15342168 16 18188214328439150444
15475509 35 16371275637727680576
15536298 74 18343300362164249478
15848702 151 18200595765697158806
17834072 33 18343862221501997823
18186145 218 18260263040574140278
19784866 240 16128109832372770606
200 152 18273491274074643607
204376 136 18186802521254497843
20612939 158 18411419496935208036
20645477 70 18411135805708224718
21033648 29 17313373522385585293
21267235 1 18342465789694214567
21503847 285 18337392647322578192
22079108 93 18187368753095755011
22854114 59 18186521003528509429
23402539 116 17561074800831917077
23402655 69 18272649090679603492
23557571 272 16009313085437996215
23559900 14 18411417337147017130
29717793 49 17846214411043018221
335352 9 18410577297642043974
34797466 226 15410611540323426641
4047638 21 18333450950098530414
4340502 62 18041007228731668739
474 4 18408886273521096997
495365 180 18272644684523121186
5104073 3 18335699476725364643
633830 44 18408882923578462143
69090 78 18411415133058790950
8272917 22 18342741793177898566
9971528 1 18272366426593212854
9981440 41 17478874443434367776
9999458 23 18187085035961733342

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.76
2.02
0.93
6.47
0.08
-0.1
3.85
0.52
-2.64
-0.15
0.73
-0.17
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.474

> <PUBCHEM_SHAPE_VOLUME>
204.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$