2361
  -OEChem-05072404103D

 33 36  0     0  0  0  0  0  0999 V2000
   -0.9388    0.9464   -0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -2.6704    0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -0.2923    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -0.2464    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329    0.8934   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    1.0287   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -1.5570    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -0.2308    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    2.1263   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    2.1909   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816   -1.3627    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -1.4388    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.1471   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -0.0551    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -1.2286    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491    0.0265    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -1.0519   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    1.1088    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3225   -0.8859   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731    1.2747    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    0.2772   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    3.0431   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    3.1685   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065   -2.3764    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381   -2.3633    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    2.1249   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025   -2.1110    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292    0.1356   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -1.9627   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758    1.8985    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9589   -1.6599   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157    2.1796    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9685    0.4069   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2361

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 0.03
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.09
30 0.15
31 0.15
32 0.15
33 0.15
5 0.08
7 0.47
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0000093900000001

> <PUBCHEM_MMFF94_ENERGY>
73.0314

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.498

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17832987148791465210
10595046 47 18343018930232131309
10688039 33 17749389226378151132
10906281 52 18337690675794129750
10967382 1 18409448081698863890
11471102 20 18408602569424451428
11578080 2 16986017179847423178
12011746 2 18410300216058239294
12107183 9 17621324537466780489
12166972 35 18201439207269775185
12236239 1 18059856168770935165
12403259 415 18260256456394881821
12788726 201 18059873752499687360
12838862 33 18337091446436919616
13140716 1 18336266850515997938
13167823 11 18342454872298629399
13533116 47 17917713470617804658
13862211 1 18408600332137179194
14251764 18 18409163325419704880
14341114 176 18409173216407608155
14528608 73 18412262848007575295
14790565 3 18410016528593576980
15099037 51 18409167722896633638
15196674 1 18410856576824940009
15788980 27 18334860519652369201
15848702 151 18201160957612790255
1601671 61 18411698751281892680
17349148 13 18202004338939436105
17834072 33 18343863333624136253
18681886 176 18272926163140781946
19784866 9 18411982429698178283
200 152 18201718466385699753
20028762 73 18272927224088193582
20612939 158 18333452074995249701
20645477 70 18411138013542876414
21033648 144 18189324835288380997
21033648 29 17240747511185802285
21267235 1 18411426102405154407
21279426 13 18192428576214403556
21421861 104 17826230696570862170
21641784 216 17677629583138529524
21709351 56 18410285917964625989
23402539 116 18201997733411785717
23557571 272 14405197144238987939
23558518 356 17682116926145683722
23559900 14 18270958071866552096
3004659 81 18333734607356393036
335352 9 18409449185220700694
34797466 226 16415201221061101272
34934 24 18338513162179032696
350125 39 18409730642706734253
351380 180 18411136956595539689
3545911 37 18410856560504900897
3680242 22 18262234418010620098
38695281 34 18273495658983740807
4073 2 18041565844145430995
4214541 1 18412544310626950077
474 4 18334577979539619385
495365 180 17489298746374492408
5104073 3 18411138064934525289
59755656 215 18261388910864390533
6138700 20 18337675213812189462
67856867 119 18272085067016597657
9971528 1 18335417993417512900
9981440 41 17330827436163865816
9999458 23 17749108919964230254

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
12.64
2.13
0.67
7.09
0.06
0
-0.55
-0.12
-1.03
0.02
0.22
-0.01
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
953.373

> <PUBCHEM_SHAPE_VOLUME>
218.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$