11970
  -OEChem-06042102343D

 19 19  0     0  0  0  0  0  0999 V2000
   -0.2415   -2.2221    0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    0.1760    0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    0.3169   -1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.1517    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    0.0741    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431   -1.0005    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    1.3943    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -0.9102   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    1.4846   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    0.3324   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    0.2028   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -0.8712    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    0.8775    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    2.3007    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -1.7996   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979    2.4521   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    0.4028   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -2.8999   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    0.2588   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11970

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
19
20
6
17
16
1
15
5
3
18
21
11
7
14
8
10
4
12
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.66
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
19 0.5
2 -0.65
3 -0.57
4 -0.14
5 0.2
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00002EC200000002

> <PUBCHEM_MMFF94_ENERGY>
21.7245

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12191477687447508025
12716758 59 18413107268737594586
12897270 3 18342174457762102845
13024252 1 12251898213694331385
14325111 11 18410853218292513368
15775835 57 18040998414599141820
16945 1 18413099559498080057
20201158 50 17632578253609374540
20645476 183 17967813868318870259
20653085 51 17749402459140247444
21028194 46 18186802448208392329
21040471 1 18339914905806631649
22802520 49 18058185950236253910
23235685 24 18409161082977485681
23402539 116 18271229582460853844
23552423 10 18120367653861910811
23559900 14 18201433654694140986
29004967 10 15985104119525954864
369184 2 18272651250900486056

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.22
1.55
0.88
2.28
0.47
0.13
-0.71
0.66
-0.83
-0.11
0.34
-0.07
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.783

> <PUBCHEM_SHAPE_VOLUME>
118.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
