14582581
  -OEChem-05052421063D

 27 28  0     1  0  0  0  0  0999 V2000
   -1.6312    0.2635    0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347    1.8472    0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -2.1772    0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -0.2933    0.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    0.9750   -0.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893   -0.4634    0.3435 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030    1.3861   -0.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -1.1915   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    0.2057   -0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2217   -1.4598   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.8092    0.2199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0249    0.5326    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -1.0325    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.4805   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.7362   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -1.2496   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -1.9153   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -2.5234   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -0.9710   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    0.9595   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790   -1.5235    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -0.1467    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807    0.4846   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    1.8746    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    2.4982   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    2.3289   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    0.9377   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14582581

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
16
24
7
12
19
33
22
20
5
29
27
2
34
35
6
13
15
3
21
11
23
28
26
8
31
9
32
10
14
4
18
30
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
11 0.58
12 0.28
13 0.84
14 0.39
15 0.5
2 -0.68
24 0.4
25 0.06
26 0.4
27 0.4
3 -0.57
4 -0.3
5 -0.51
6 -0.66
7 -0.85
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 8 9 10 11 rings
6 4 5 6 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00DE833500000001

> <PUBCHEM_MMFF94_ENERGY>
35.3859

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18337394842098241832
10980938 120 18261106353155033270
11031198 65 17968101923306563990
11471102 20 18187639202353229604
11769659 78 9007060153724860271
12346645 44 18410291440727883780
12491281 212 18411138069029044707
12500047 106 17489866059439764446
12932764 1 17774715467485394211
14144814 61 18408598167241254527
15279307 12 18411414042258663927
15442244 35 18193834838611665082
15669948 3 17988633125681252927
15775835 57 18412266146584676037
16945 1 18114453509364234374
17844478 74 16877939408604972341
18186145 218 18186798097775845310
19422 9 18412538821062913311
201361 129 18408322172611223626
20233049 118 17846776278221679680
20279233 1 15936402347559646467
20645476 183 18273212027933116135
20645477 70 17896299368806458063
20711983 171 18131068242451035407
23402539 116 17561080306479174749
23402655 69 18410568483562355757
23559900 14 17132116849441575600
23598291 2 18341037545686097407
25 1 18187082875476833370
474 4 18115026419399796436
528886 8 18188765166990517250
53748568 43 18341328976222705886
633830 44 18335989756938666404
7364860 26 18340768135604758822
77492 1 18341601620904885295
7832392 63 18341892999975888804
88987 49 17417511592904358191

> <PUBCHEM_SHAPE_MULTIPOLES>
271.16
7.07
1.83
0.91
0.49
0.15
-0.06
-3.35
0.29
-0.02
0.14
0.3
0.18
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.785

> <PUBCHEM_SHAPE_VOLUME>
153.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$