48575
  -OEChem-04262410283D

 38 39  0     0  0  0  0  0  0999 V2000
   -0.2556    0.0666    1.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -0.2381   -2.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903    3.4095    0.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    1.7803    1.2104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    1.6285   -0.7208 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    0.0701   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -1.4560   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    0.7067   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -2.1282    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    0.6009    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.4347   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    0.4043   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -3.6446    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    2.3554    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -4.3295    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -0.7364   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    1.2665    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210   -1.0179   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    0.9848    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724   -0.1575    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -1.8487   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -1.7652    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    0.3546   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    1.7963   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -1.9105   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -1.7639    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -4.0386   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -3.8929    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    2.2312    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    1.9672   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -3.9828    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -4.1292    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -5.4131    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -1.4092   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    2.1691    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -1.9054   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067    1.6567    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3450   -0.3760    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
48575

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
6
12
11
8
7
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.57
11 0.57
12 -0.14
14 0.69
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
29 0.37
3 -0.57
30 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.49
5 -0.49
6 0.12
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 12 16 17 18 19 20 rings
6 4 5 6 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000BDBF00000001

> <PUBCHEM_MMFF94_ENERGY>
55.0533

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.637

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18047457938344352044
12532896 13 18051691337046247718
12553582 1 17980199682280773391
12788726 201 17473281876529348618
13004483 165 17471565530104028099
13132413 78 18127680539946834202
13134695 92 18122044417356818679
13140716 1 18265329680338916538
13533116 47 18335425630670952235
13583140 156 17979113485589341593
13955234 65 18409167710365244483
14178342 30 18189056559263147947
14787075 74 17480291714512686639
15230672 131 15096499287699818647
15375462 189 18267593411693030407
16945 1 18410007698103471117
1813 80 17979078180235877511
18186145 218 18342463689539752565
19078846 21 17986398784877879889
19765921 60 17986953140195709456
201361 129 18342462551584174961
20600515 1 17554883274276902553
21452121 199 18118673319017258130
21524375 3 17986099936489775668
22112679 90 17696211213488140154
2255824 54 18412547621455709982
229495 10 17393646538299461333
23419403 2 16666608815623405394
25 1 17845096353425210844
2748010 2 16258127463797280297
394222 165 18202286926254784427
458136 41 18262249905324682511
474 4 18193562387768165821
633830 44 18129384963343215741
6442390 28 18049173451197786363
7097593 13 18195810674329764043
7364860 26 18410289177312059687
81228 2 17400075773808056294

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
5.84
3.9
1.45
6.2
2.1
-0.15
1.73
0.46
-5.99
1.6
-0.42
-0.15
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
812.412

> <PUBCHEM_SHAPE_VOLUME>
211.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$