11953933
  -OEChem-06032503093D

 44 45  0     1  0  0  0  0  0999 V2000
   -1.3774   -1.6754   -0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    1.2532   -1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1704   -0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -2.9188   -0.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -1.7974   -1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    0.1586    0.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8252   -0.5479   -0.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5300    1.4392   -0.1679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7494    2.7323    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -0.9335    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -1.0645    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -0.6355    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    0.4630    0.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2589    2.6626   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372   -1.9722   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    1.8737    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642    2.2767    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -1.0465    1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -1.2370    2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    2.9662   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -0.9971   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2685   -1.1700   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664    0.4094    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654    0.0829   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    1.6244    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309    2.9709    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    3.5714   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -1.8537    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    0.4934   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    2.6005    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    1.9035    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    2.0861    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    0.5200   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831   -0.2798    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -1.8972    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927   -1.8908    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -1.8371    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789   -0.4480    2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    3.9612   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    2.2355   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    2.9634   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -1.2145    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856   -0.3452   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770   -2.1074   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11953933

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
4
3
5
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 -0.12
11 -0.29
12 -0.28
13 0.42
14 -0.28
15 0.71
16 0.14
17 -0.29
18 -0.3
19 0.14
2 -0.68
20 0.14
21 0.66
22 0.06
28 0.15
3 -0.43
32 0.15
33 0.4
34 0.15
35 0.15
4 -0.57
5 -0.57
6 0.14
7 0.42
8 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
5 1 6 7 10 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00B6670D00000001

> <PUBCHEM_MMFF94_ENERGY>
48.9732

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 16842173580240004264
104564 63 18336828584962292217
10498660 4 18115024104517841148
10759866 29 17606683522188233696
11578080 2 17533185692509479188
12011746 2 18337953381758884909
12054548 360 18412265000049830610
12553582 1 18335976549587807139
12714826 92 18260546710458279249
13140716 1 18263348240226696841
14251745 187 17985825930735083750
14790565 3 17765164873280006080
14863182 85 17619062176070395076
16752209 62 18049706439295833200
16945 1 18268697334225670497
17357779 13 18340472431068860245
17492 54 17970897874450618525
1813 80 18187367678831788868
19141452 34 18131358526748950995
19868273 325 18409163316202100629
20905425 154 18268709587672667172
21634736 98 18334300868408209900
22182313 1 18337093657548810537
22802520 49 18272366434692465696
2334 1 18263349429895623273
23402539 116 18259989245742792294
23419403 2 17489572456034514440
23557571 272 18341907246830828862
23598288 3 18115578232782717763
2748010 2 18337091454272636305
2818148 4 18123488308342420671
3286 77 16271637988059876115
6992083 37 18058471883489231835
70251023 43 18265614462714979211
7364860 26 17983575500641471560

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
7.16
3.39
1.42
4.79
1.79
0.17
-4.92
-1.13
-1.63
-0.74
0.31
-0.18
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.103

> <PUBCHEM_SHAPE_VOLUME>
239.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$