65679
  -OEChem-05052406173D

 36 39  0     1  0  0  0  0  0999 V2000
    2.8234    1.7013    0.3968 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -1.7016    0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    1.8255    1.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    2.5608   -0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.9756    0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -2.6713    0.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    1.7451   -0.4097 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8247   -0.3216    0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199   -1.1378    0.5635 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    0.6540   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    0.0489    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468   -0.9201   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -0.5826   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    0.8547    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    3.0909   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -0.2406    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -2.2273   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -1.6203    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -1.5432   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -2.5356   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -0.1760   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    0.9494   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    1.0988   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584   -0.9583    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677    0.1313   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    3.6918   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    3.6104    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    3.0182   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442    0.5274    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -3.0303   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529   -1.7860   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -3.5530   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    1.6800   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912    1.9571   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9511   -1.7415    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0473    0.2245   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  5 14  2  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65679

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
7
1
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.45
10 0.21
11 -0.01
12 0.03
13 0.05
14 0.62
15 0.36
16 -0.15
17 -0.15
18 0.78
19 -0.15
2 -0.23
20 -0.15
21 0.43
22 -0.15
23 -0.15
24 0.16
25 -0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.65
5 -0.57
6 -0.57
7 -0.68
8 -0.24
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 acceptor
6 1 7 10 11 12 13 rings
6 11 12 16 17 19 20 rings
6 2 8 10 13 14 18 rings
6 9 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0001008F00000002

> <PUBCHEM_MMFF94_ENERGY>
92.1305

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.739

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122627159179643662
10967382 1 18410576210329567414
11578080 2 16986854968726217018
11680986 33 18410015476268203490
12011746 2 18411985724191444822
12166972 35 18343865537311903945
12236239 1 17704069582306208623
12403259 226 18265892458730828004
12403259 415 18187359905473759301
12788726 201 17560534944548907745
13140716 1 18339918337475373962
13402501 40 18409167675594185590
13533116 47 18202563990400347689
13583140 156 17630038497665869179
13675066 3 18334858359384163115
13862211 1 18409726223243304927
14178342 30 17908687772648873522
14341114 176 18335708260571677265
14790565 3 18337397041369884893
14866123 147 17692818090234143040
15081414 286 18408887364453866084
15099037 51 18408604734378372367
15196674 1 18409449215258844295
15536298 74 18412825806666813201
15961568 22 17313669359907637820
17349148 13 17917435323881863787
17492 89 18265898145199605635
17844677 252 18411144610813037989
1813 80 16805600399693697301
19591789 44 18336546001867882943
200 152 17989201508715302507
20028762 73 18202276996665787271
20645477 70 18409166614874127516
20691752 17 17458891751897176010
21029758 11 18342174414838745224
21033648 29 18335125480543558973
21033650 10 16444474464067854988
21267235 1 18411145705454737543
21279426 13 18193556675292149255
21285901 2 18263928735342912582
21521239 73 18200012024708930103
21682296 61 18341057324400904871
21859007 373 17897139374057097861
221357 26 18409725124068962781
221490 88 18334866055628038387
22182313 1 18262779801115387756
22393880 68 18187636969566445047
23402539 116 18341888559212008583
23559900 14 18411697712153164104
239999 70 18334857216885958682
3004659 81 18113903724155696230
335352 9 18410011018049939559
3421961 26 18412261723100586072
34934 24 18410006650511635534
350125 39 18411421669983314536
4073 2 18113905995718700923
495365 180 17774711069639090122
508706 21 17822839902286476125
5104073 3 18409731776899224483
6138700 20 18263927635589184634
6443956 14 18408606967872233620
9709674 26 18262802998650328739
9981440 41 17545036464803804880

> <PUBCHEM_SHAPE_MULTIPOLES>
474.05
11.63
2.98
0.82
9.4
0.7
-0.15
-2.77
0.51
-2.48
0.23
-0.14
0.27
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1044.582

> <PUBCHEM_SHAPE_VOLUME>
255.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$