61151
  -OEChem-10271505473D

 22 22  0     0  0  0  0  0  0999 V2000
   -0.5572   -1.9863   -0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    0.9714    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.8933   -0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    0.3441   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -0.6883   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    1.6660   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -0.3989   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    1.9555    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    0.9230    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.0639   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -2.7118    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    0.7549    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    2.4920    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -1.1978   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    2.9848    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    1.1484    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -2.8120    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837   -2.2196    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -3.7109    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532    0.8048   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683   -0.2108    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    1.5469    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61151

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.63
11 0.28
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.43
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000EEDF00000001

> <PUBCHEM_MMFF94_ENERGY>
45.2913

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18411425011762906158
13024252 1 13767914724370281373
13380535 76 18342453746927429622
14325111 11 18341049618717677924
14614273 12 18115860807260461285
15490181 7 18194682566577408509
16945 1 18339931531361400741
193761 8 17761490288286802365
20645464 45 18273497870754163044
20645476 183 17822871847656968414
20871998 184 18127697242832295806
21040471 1 18409737248218099421
23211744 41 18272655597454784637
23402539 116 18269540792809188455
23552423 10 18119817902252962069
23559900 14 18199754653262764062
2748010 2 18338806610854723301
305870 269 18190454961448174216
3071541 236 18261664982281872578
369184 2 18341891878989431029
43471831 8 18261951856048597571
5084963 1 18201444618791034217
5255222 1 17759529867375354813
6333449 129 18342735247315416716
7364860 26 17908700635701345955
75552 356 18264486350836142744
81228 2 18265902547376813347

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.03
2.4
0.75
2.75
1.42
-0.01
-1.83
-0.29
-0.69
-0.5
0.13
0.19
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.794

> <PUBCHEM_SHAPE_VOLUME>
131.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
