636986
  -OEChem-05102418293D

 31 32  0     1  0  0  0  0  0999 V2000
   -0.8064    1.3419    0.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    1.2756   -1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929   -0.8071   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135   -0.3282    0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    0.2325   -0.0353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1287   -1.0775    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    0.2051   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211    0.3756   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669   -1.4986    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -0.7054    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.0624   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    1.2003   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -1.2044   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    1.3961    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    1.0683    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -1.3365   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.2001    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -1.8868    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -1.0243    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    1.1311   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -0.6026   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -2.3839    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    2.1931   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -2.1004   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    0.5892    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    1.5001    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.3155    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532    1.9615    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -2.3270    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439   -0.0550   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876    0.5580    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
636986

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.09
11 -0.14
12 -0.15
13 -0.15
14 0.28
15 -0.15
16 -0.15
17 0.08
2 -0.57
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
4 -0.53
5 0.34
6 0.14
7 0.14
8 0.49
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0009B83A00000002

> <PUBCHEM_MMFF94_ENERGY>
51.1003

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18131357444480268906
10608611 8 18261107491332221884
11031198 65 10735884975799616636
11132069 177 14908184165824426645
11315181 36 18411139130666623680
11370993 70 18260541234159192762
12251169 10 18412261761839856822
12500047 106 18040989609863106318
12507557 5 18411976975496199408
12592029 89 17458343005469103467
13214271 11 17132119035268790309
13693222 15 18335428992770150898
13764800 53 15912221805846809065
14787075 74 18127686247879541570
14943859 89 11023831673276586878
15309172 13 15985106301353465324
15375462 478 18131634482565819532
16945 1 16917347039110380549
17834072 14 18334011700654136956
18186145 218 18335703784793657925
18522853 276 18273215300718950120
19868273 293 11746935433795637145
200 152 18273210906761749463
20201158 50 18408606976066470642
20279233 1 18113340799571054470
20525323 117 17346324747730000329
20528008 55 18409166649049437966
20645476 183 11530484453728558889
21501925 9 18409449193773523374
2306618 200 18408888404125744713
23402539 116 18131063836162710325
23559900 14 18261390117539502596
26918003 58 18411135857136893403
296302 2 18411422838235180317
474 4 15912184581966589402
5104073 3 18261111893668490888
5374978 207 18130792277869918738
57005193 9 18335134310595516330
57812782 119 18260267464316504630
69090 78 18335417997759842479
74978 22 13696162837387739878
9709674 26 18334299768395740478

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
8.01
1.54
1.18
3.66
0.04
0.23
-1.51
0.49
-0.22
0.27
-0.61
0.37
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.579

> <PUBCHEM_SHAPE_VOLUME>
179.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$