12227258
  -OEChem-05072404013D

 49 49  0     0  0  0  0  0  0999 V2000
    3.3086   -0.8346    2.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    1.8360    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    2.0129   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    2.4492   -1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.0797    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    1.4049   -2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.8684   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    3.2303    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    1.0762    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    0.6320    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    0.0964   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -0.5500    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -1.5570    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896   -2.2698    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -1.8836   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -1.3454   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.7616   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.2799   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -1.0857   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196   -0.9997    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -1.1188    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    1.0999   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    2.7565   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    2.5841   -2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    3.4203   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    0.5643   -2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    1.8627   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    3.8263    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    3.7958    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957    3.1657    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    1.0918    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    1.6883    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.1603    2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862    1.2844    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320    0.7397   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    0.1402   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -0.8023   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -0.7976    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880   -2.8270   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317   -1.5705    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.9835    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -2.6632   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   -0.7874    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -2.4372   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -0.3776   -3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -2.0384   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -0.6954   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381   -0.6310   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -1.6781    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12227258

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 0.14
20 -0.14
21 0.5
34 0.15
38 0.15
42 0.15
43 0.15
44 0.15
48 0.15
49 0.06
5 -0.14
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 19 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00BA92BA00000001

> <PUBCHEM_MMFF94_ENERGY>
141.9871

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16901063014532183548
10863032 1 15575862520202854861
11578080 2 18113610209642162180
12035758 1 18190161439642391777
12592029 89 17608653047834555340
13027679 85 18270141048890942005
133893 2 17972331860681901289
14142880 1 17833012463085322476
14181834 199 18052521459867464799
144361 1 18190174787793982053
14817 1 13703488054419358588
15881359 60 18267856207677226484
16945 1 18125738802158987159
17357779 13 18343011181905661303
17492 54 17681583607261049094
20600515 1 18336537240129376298
20691752 17 17460037490426770411
20905425 154 17690278630833642366
21421861 104 17840604904835347235
21731516 1 18113627776047404634
23419403 2 18049968325100663197
23557571 272 18339636720806901302
2748010 2 18060136496770085078
598444 67 17268093258325857233
81228 2 18124317107870332249

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
4.67
3.09
2.29
0.08
1.5
0.06
-3.88
-0.67
0.13
0.11
-1.28
0.43
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.494

> <PUBCHEM_SHAPE_VOLUME>
242.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$