68082
  -OEChem-10012102493D

 24 26  0     0  0  0  0  0  0999 V2000
    3.2736   -0.6115    0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -1.6231   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    2.9913    0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -2.1244   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -1.0484   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -0.6522    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.7022    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -0.0581    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    1.6628    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    1.3009    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -2.2734   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    1.0789    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -1.9529   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783    0.1501    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -1.2820   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    3.7399   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    2.0378    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -3.2670   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    2.1215    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -2.5351   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258    0.4293    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    4.7535   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    3.2978   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    3.7985   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68082

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.28
10 -0.15
11 -0.15
12 -0.18
13 -0.01
14 -0.14
15 0.71
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.15
3 -0.36
4 -0.57
6 0.08
7 0.03
8 0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
000109F200000001

> <PUBCHEM_MMFF94_ENERGY>
52.3964

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.574

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17834674172841319533
10967382 1 18195527227546151282
11471102 20 18267297810885283935
12553582 1 18410579439781457867
13140716 1 18411981321412032186
14648413 74 18191305098901074819
14817 1 14930415453261251385
16945 1 18194682558003265554
17990270 104 18337950211518898755
19591789 44 16968308591324835746
19868273 325 18410576141341175751
20510252 161 17839176308053744896
20559304 39 18267586994942954587
20645476 183 17181121837356605830
20645477 70 17975964681893010375
21267235 1 18340497689608406435
21501502 16 18411987996107675403
21524375 3 17179673174746947729
221490 88 18192435384075580227
2255824 54 18122631822959511621
2334 1 18411981398716161866
23402539 116 18055621833860705389
23463225 33 18411984641469399694
23530152 11 17329994010638930405
23552423 10 18195530530739862341
23559900 14 17191223029866361870
257057 1 18411129208500970002
2748010 2 18412536617728378900
3091708 16 9211513262920761992
34934 24 18338507552123770547
352729 6 17114101067235401024
458136 41 17615428277598357729
54173680 148 18194965132391643538
6992083 37 18198922339491404481
7364860 26 18196654227017499169
7832392 63 18412826867792780289
81228 2 18193281788658321912
8809292 202 18335989657580015970

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
4.63
3.53
0.66
0.42
2.81
-0.03
-3.52
-0.07
-1.11
-0.6
-0.02
0.19
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.198

> <PUBCHEM_SHAPE_VOLUME>
163.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$