14020558
  -OEChem-04262414523D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.0290    0.4314   -1.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    1.9201    0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -1.3051   -2.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279   -0.0596    1.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.4759   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -2.4642    1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    0.3082   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    0.1273   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    1.0613    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -0.5654   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -1.0260    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856    0.9679   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    0.9372    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.6895   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    0.0617    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631    0.6554   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -1.3386    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -0.4980    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -1.7055    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    1.8652   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    1.5193    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -1.3737   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -0.7357    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    2.3503    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -1.0943   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -0.7072    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198    2.2242   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770   -2.5242    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14020558

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
6
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.17
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.08
17 0.08
18 -0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.45
25 0.45
26 0.45
27 0.45
28 0.45
3 -0.53
4 -0.53
5 -0.53
6 -0.53
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
50

> <PUBCHEM_CONFORMER_ID>
00D5EFCE00000002

> <PUBCHEM_MMFF94_ENERGY>
56.0268

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 17989207062092185452
11640471 11 15051745208566501683
12236239 1 16225769597228013261
12346177 29 18187639250099367583
124424 183 18341324548211533433
12500047 106 18259979362532232331
12507560 18 18338791230650923649
12553582 1 14779533587460900248
12633257 1 18341342196479962723
13538477 17 17167867486644758647
13581323 91 17676483938802250229
14115302 16 18040721337721390900
15375358 24 18201997716073556808
15375462 189 16153420636676968336
15653759 3 18410292535997369881
16752209 62 16806145732160521655
16945 1 18113625555876184909
17804303 29 18187085070141779153
1813 80 15502933005281784618
19049666 15 18198912396283300917
19422 9 16009041600307035803
19784866 170 18131631197248329360
200 152 16630233780100541901
20279233 1 18343585139881179015
20361792 2 15430308174348350855
204376 136 17131542959900489756
20600515 1 18187365415336908852
20645477 70 17489023747649275726
21713013 43 12107791830296210065
22112679 90 16950567709286146191
22169311 14 18335977640245314241
2255824 54 15068634811403075614
23048698 100 15913327966083867870
232386 152 17676206913422266150
23402539 116 18335688439392643149
23503958 8 17676488405747833635
23559900 14 18336839593601710774
23598291 2 16081092588395476359
2748010 2 17415846791072393460
296302 2 18059853978253328664
474 4 16271634689740881266
568465 68 18272656795919653594
57426455 114 18334572443274014289
602551 16 18113901589008278594
74978 22 17677053559261817109
77492 1 16298392378622880735
81228 2 18056215573970993752

> <PUBCHEM_SHAPE_MULTIPOLES>
335.22
7.62
1.64
1.5
0.01
0.33
0.31
-0.18
-2.03
-1.14
-0.44
0.85
0.42
1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.406

> <PUBCHEM_SHAPE_VOLUME>
181.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$