4481055
  -OEChem-05241307033D

 31 31  0     1  0  0  0  0  0999 V2000
    1.4888    3.5586   -0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    2.7746    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523   -2.0947    1.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -2.3947   -0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7658    0.6377   -0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -1.3464    0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    0.3361   -0.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -0.4750   -0.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190    0.8560    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    1.2748   -0.4946 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3328   -0.5979   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -1.4660   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -0.9039   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -1.0120   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    2.5896    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -0.1731    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -1.8889    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394    0.5057    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742   -0.1804    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    1.5178   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    1.0389    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    1.3781   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -2.5263   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -2.0623   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    0.8794    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -1.4417   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838    1.2417   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    1.0160    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    4.4302    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7401    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6334    0.1805   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4481055

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
39
29
31
3
37
38
32
27
35
1
28
26
13
15
16
40
21
19
23
9
17
41
18
14
24
20
5
10
30
22
36
7
25
6
8
34
33
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 0.31
11 -0.14
12 -0.14
13 0.44
14 -0.15
15 0.66
16 -0.05
17 0.72
18 0.43
19 0.66
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.4
29 0.5
3 -0.65
30 0.5
31 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.7
8 -0.87
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 1 2 15 anion
3 3 4 17 anion
3 5 6 19 anion
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0044601F00000002

> <PUBCHEM_MMFF94_ENERGY>
35.5306

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.154

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18267586797970954262
10912923 1 17846504764176091219
11045977 3 18186526514409699027
11405975 8 18408606976731206747
12166972 35 17988645159894598075
12403259 415 17894623739350825685
12616971 3 18202562887363899023
12730499 353 18264500657240265609
13167372 99 18272658896918563641
13167823 11 18412543241333438079
13533116 47 18410296930249969611
13878862 14 18263904645114397277
13911852 28 18122343471593460894
13955234 65 18340487871375861272
14170010 4 18413387648750845792
15042514 8 17762335808792180538
15420108 30 17984683774867486530
15475509 35 17023170605278138290
17844677 252 18411990148461251681
18222031 100 18341618049408233930
18785283 64 18335136539894169484
20369508 70 18335137570697025746
20645477 70 18410858767284979143
20832881 197 18114743724604940371
21033648 29 17458333144651349253
21041028 32 18341608157792654788
21065198 57 18335706078770657835
21065201 7 16950281828248048107
21315763 129 18411418372365997877
21452121 103 18337666511659665897
21478907 32 17978231552388169686
21709351 56 18341044126266623847
23557571 272 13398642636154126467
23558518 356 17828481706369585858
23559900 14 18409166623654213307
3286 77 18333733485679020973
3411729 13 18335697308447472072
3421961 26 18410572873060902656
465052 167 18411143502115929095
5104073 3 18409174333537124659
67856867 119 18271518801495545265
7364860 26 18341613759078296444
7495541 125 18260833691578139383
77188 2 18339925888565774980
8863177 126 17968957386730506403
9841814 1 18261667104481039738
9971528 1 18272367538604698630
9981440 41 17763456618730501888
9999458 23 18335420166396664751

> <PUBCHEM_SHAPE_MULTIPOLES>
345.83
12.52
3.01
0.75
25.78
2.41
-0.08
-3.32
-0.63
-5.26
-0.14
-0.48
-0.18
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.453

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$