2818392
  -OEChem-04252409283D

 34 37  0     0  0  0  0  0  0999 V2000
   -0.8124    2.2885    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519    0.9388   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    3.7805   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -0.4110    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -0.0831    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    0.6262    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    1.2516    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    2.0172    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -1.7904    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955   -1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    0.4183   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    1.5996    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    3.0512    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -2.4334   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824   -2.4344    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507   -0.7326   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331    0.6050   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    1.4374   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    2.8362   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -3.7446   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581   -3.7456    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -4.4007   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -2.1316   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -0.5848   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    2.6464    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    4.0774    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -1.9346   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -1.9365    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -1.5232   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    1.2687   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -4.2548   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -4.2567    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -5.4216   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8832    0.1241   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 23  1  0  0  0  0
 11 18  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  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
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2818392

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 -0.15
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.14
19 0.54
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.06
5 0.03
7 0.08
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
6 1 4 5 6 7 8 rings
6 5 7 10 12 16 17 rings
6 6 8 11 13 18 19 rings
6 9 14 15 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002B015800000001

> <PUBCHEM_MMFF94_ENERGY>
76.0345

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17479438485338656752
10411042 1 17834395623122842415
10967382 1 18410573942270414917
1100329 8 18409442609726321978
11578080 2 16953654940458383214
11833330 49 17400358949523094954
12553582 1 17618230507483289115
12592029 89 18409731768082637537
12788726 201 17472966780664735218
13140716 1 18338796818250569977
138480 1 18194402182290217315
14787075 74 17826242796048252562
14790565 3 18266465484667638689
14844126 61 17403164293987024504
14866123 147 18049996998777117810
15042514 8 17472704005722196122
15927050 60 18194965364974226110
16087824 20 17546165668332158615
16945 1 18338798914247312129
19591789 44 18266741470385169734
20028762 73 18200025273823487230
20600515 1 17405699285994335056
20739085 24 18189919623903724889
20905425 154 17980765931153582774
21421861 104 18265902367310096593
21452121 199 17977099063763754330
21524375 3 18266737063748698060
21650355 55 17255390527486610986
23184049 29 17761209916831720246
2334 1 18194683906544284417
23366157 5 18189343376778300261
23557571 272 16974761054307887094
23558518 356 17977380865337418806
23559900 14 18266734689053848011
23728640 28 17978221987553446034
2748010 2 18192725650480807733
3091708 16 9114440666896150659
43471831 8 18410009965920082201
54173680 148 17257089796958529856
58807428 26 18339071700431311016
6138700 20 18339368449213838558
633830 44 18271528692599961229
7364860 26 18340206284782884335
81228 2 17186424189015253723
90316 7 17402048899100728123
9709674 26 17765723807770769284
9841814 1 18045501920048436075
9981440 41 18337104695904554977

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
6.13
5.66
0.88
8.9
0.53
0
0.14
0
-7.85
0
-0.47
-0.78
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
985.291

> <PUBCHEM_SHAPE_VOLUME>
226.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$