70304308
  -OEChem-05042413183D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.7106   -2.5500    0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    1.5137   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    1.6134    0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -0.4146    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    0.9853    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -1.1825    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783   -0.5638   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -0.9976   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.2046   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    1.7818    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    0.9338   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    1.1829    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188   -1.2479   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514   -0.8499   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -2.0803   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    2.6293    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    2.8661    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    1.8077    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -0.9980    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   -2.3366   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -0.9175   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589   -1.1221    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -1.7529   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -0.1801   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720   -2.9914    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70304308

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 0.62
12 -0.15
13 0.14
14 0.14
15 0.15
16 0.37
17 0.15
18 0.15
2 -0.57
25 0.45
3 -0.55
4 0.03
5 0.12
6 0.05
7 -0.12
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0430C23400000001

> <PUBCHEM_MMFF94_ENERGY>
36.3773

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.396

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411978100308268848
10967382 1 18410854334852037482
11132069 177 18340200804573348296
12032990 46 18410016567126703467
13140716 1 18411421687342441257
13380535 76 18340768139451157903
14144814 61 18410011052594209482
14325111 11 18410855477329461280
14911166 2 18338794507436611564
15196674 1 18410855473034240652
15219456 202 18343297102442541768
15442244 35 18410573985541789344
15536298 74 18342738554951905056
15775835 57 18187649046307554040
16945 1 18194403522383343176
17804303 29 18413392021138277316
17844478 74 18115035220051166387
18186145 218 18409163285968700109
193761 8 18050287273387404585
200 152 17988914596468218495
20201158 50 18343302522543413870
20510252 161 18272371996559290729
20645476 183 17896059739790791870
21267235 1 18410302423001886410
21501502 16 18411140281021799508
21501925 9 18338505435116181472
2334 1 18410574024038479745
23402539 116 18271233963211347350
23402655 69 18196920090584979685
23463225 33 18335983078064151474
23552423 10 18189053273291322244
23559900 14 18342457003293400630
25 1 18046615716790322333
2748010 2 18410291419480076141
5104073 3 18410855473313913920
528886 8 18338792312702892497
53812653 166 18340765940448858536
54173680 148 18264773348845903762
6333449 129 18411416202589764293
69090 78 18272083941750665535
7364860 26 18198061576680141160
8809292 202 18261960746762710514

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
5.71
2.1
0.6
1.22
0.13
0
0.7
0.1
-0.55
-0.02
0.03
0
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.058

> <PUBCHEM_SHAPE_VOLUME>
149.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$