69979584
  -OEChem-04262414353D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.7573    2.4926   -0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -0.3104   -2.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -0.2281    2.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    0.0929   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -0.0315    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -1.0623    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -0.9636    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    1.3471   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -0.0706    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523   -0.1120   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694    0.2907   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    1.4460   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -0.2317   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -0.1904    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959   -2.1980    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -0.2710    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -2.0437    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.0076    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.0816   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525    0.3809   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    2.4162   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756   -2.5471   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   -2.9978    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -2.0145    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -0.3642    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    3.2587   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -0.2681   -3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   -0.1606    3.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69979584

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 0.08
15 0.14
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
25 0.15
26 0.45
27 0.45
28 0.45
3 -0.53
6 -0.15
7 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
25

> <PUBCHEM_CONFORMER_ID>
042BCDC000000001

> <PUBCHEM_MMFF94_ENERGY>
47.7459

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18337688484786030093
11132069 177 18342171151096233921
12236239 1 17675926477785313103
12553582 1 18264495151593943163
12932764 1 17894352172288945989
13134695 92 14996554067565398294
13296908 3 17989209248030254575
13538477 17 18114460076385021577
15219456 202 17418371389448206218
15375462 189 17822299002304547417
15669948 3 18260553307622991527
16752209 62 18334572452091107503
16945 1 18338234865024732741
17844478 74 17560804324781167553
18175812 5 17704071793834649069
18186145 218 17775008925336237273
19049666 15 17559680520791842138
19422 9 17530964678836430027
200 152 16732976526960099275
20279233 1 17775279452425577127
204376 136 15911895406118772178
20715346 28 17704351073988002319
21486144 27 16558742438418539670
21639500 275 15936418878635386076
22096605 113 15502380079349210294
22112679 90 17968097477873150236
2255824 54 16370728102327630746
228727 97 17822871843230099652
22943178 12 17704072876113647063
232386 152 18261100902883836795
23402539 116 18335419071517101238
23419403 2 17759759957722344261
23557571 272 18201719543921669017
23559900 14 18271247106317662326
23598291 2 17458345204138969582
2748010 2 17846214432180270213
31174 14 16702306762710904878
474 4 17024605609976742588
57096353 35 17604158119809420183
5902787 121 18336542841172834417
6049 1 17632584824687960216
7364860 26 17911804879471137617
7615 1 17530960263414792909
77492 1 17675926473516713069
81228 2 18270688554353139025
88987 49 18336825273568854717

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
6.98
1.63
1.52
0.69
0.41
0
-2.17
0
2.18
0
-2.6
-0.21
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.354

> <PUBCHEM_SHAPE_VOLUME>
170.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$