5317435
  -OEChem-06042102453D

 33 35  0     1  0  0  0  0  0999 V2000
    0.5254    0.7715   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -2.7631   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -3.0008    0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566    0.8280    2.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.7271   -0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206    0.8917   -0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113   -0.3836   -0.5253 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1397   -1.6108    0.3185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6860   -0.0417   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -1.8769    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -0.6785    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    0.5765   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.2396    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.0108   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -0.7947    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    1.7223   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    0.5535    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.6094   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617    0.3531    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    0.3030   -1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    0.5852   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366   -0.5723   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.4614    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    0.2296    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -0.2285   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548   -1.7626    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    2.7007   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -3.4852    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    0.2622    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241    0.3242   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    1.0234    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644    3.5074   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018    0.8656   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317435

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.42
11 0.09
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.68
20 -0.15
21 0.08
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.42
8 0.34
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 10 11 12 rings
6 11 12 15 16 18 19 rings
6 9 13 14 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
721

> <PUBCHEM_CONFORMER_ID>
0051233B00000001

> <PUBCHEM_MMFF94_ENERGY>
55.255

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.788

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17761489193313534074
10493431 412 18336829817987080172
11471102 20 18409445865205517430
11543360 7 16128372739783808276
11796584 16 14979963536613750772
12107183 9 17550110260410506833
12236239 1 17917707972890607405
12390115 104 18121513598650142740
12403259 415 17895187775229560813
12644460 14 18260825956510825314
12730499 353 18333735706187909051
13009979 54 17414433888202238858
13140716 1 18335415820580526370
13583140 156 15937510693787502948
13631057 29 18126837433999651591
14386348 63 17386010529334492227
14848178 96 18198616829957541128
15196674 1 18337388344129441902
15309172 13 18335139791041968071
15342168 16 18408888459770175365
15375358 24 17748822999517072013
15475509 35 16298942031537110522
16945 1 18337103484908490510
1813 80 17626392220909272286
18186145 218 18411420622490881244
19784866 34 18340200894868031136
20157964 124 18337668621221707813
204376 136 18335983155088732742
20612939 158 18413107238836282420
20645477 70 18262510390712191942
21033648 29 17968079933000655980
21033650 10 16271388351828367768
21065201 7 15647618843791570323
21618674 53 17918281952140904563
21756936 100 17916599746252124056
2255824 54 18269834220627733798
22854114 59 18260548922308472845
23559900 14 16226887718522133154
25 1 18409444804390871270
335352 9 18410009945352555366
34797466 226 14907895032831694616
42630746 31 18411416181067715014
4340502 62 18336273388194927971
474 4 18413388743550722840
5104073 3 18190170377711837416
6034566 193 17827370074486434900
633830 44 18272942613113367526
77492 1 17846208917795696407
8272917 22 18340485556383434591
9981440 41 16622613270845519760
9999458 23 18187082841491875462

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.43
2.29
1.12
3.55
1.09
0.11
-6.03
0.5
-2.94
0.13
1.73
-0.19
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.183

> <PUBCHEM_SHAPE_VOLUME>
210.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
