20461102
  -OEChem-04262414423D

 44 44  0     0  0  0  0  0  0999 V2000
   -1.2037    0.9622   -2.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357   -2.2840    1.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763    1.7051    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    1.6728   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -0.6827   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    0.4378    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    0.4820   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    0.4689    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    1.8862    2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    2.9686   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -0.7448    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -2.0338   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912   -0.4338   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    0.1679   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -0.3550    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823   -1.4797    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -0.9569   -1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -1.7807   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    1.7692   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    2.5658    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.4745   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    0.4065    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    0.5074   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683    1.4321   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816    2.0411    2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242    1.0311    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    2.7682    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    3.0410   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    3.0018    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013    3.8790    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -1.0328    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    0.2239    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -1.4847    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -2.3026    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -2.8411   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588   -2.0118   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404    0.5127   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099   -1.2324   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -0.3899   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -0.1587    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -1.2032   -2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -2.6555   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    0.5969   -3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.9299    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 43  1  0  0  0  0
  2 16  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20461102

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
22
33
27
18
13
10
21
36
44
6
23
35
31
38
41
9
14
3
28
34
40
5
19
20
29
37
45
42
16
39
24
26
7
32
2
12
30
11
25
8
15
17
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
14 0.08
15 -0.15
16 0.08
17 -0.15
18 -0.15
2 -0.53
3 0.14
40 0.15
41 0.15
42 0.15
43 0.45
44 0.45
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0138362E00000001

> <PUBCHEM_MMFF94_ENERGY>
55.5347

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18272370892894782166
11357001 24 18059021587721561009
11370993 144 15195296304771084318
11552529 35 14547868746920707772
11578080 2 17058904806475273177
11640471 11 8502385373275028092
11725454 13 13038088511441868163
12202030 40 18045207491413157603
12363563 72 18340480166246905174
12553582 1 18271529800838354942
12633257 1 15482680078080430170
12714826 92 18260824912548649559
12788726 201 18268136566268830737
12824470 246 18187650231744901875
13224815 77 18343575231929697178
13275264 69 17632863013962072320
14863182 85 15881820747800597659
15375462 189 17915750983457984864
15534591 1 13985214432977769237
16945 1 17690278635566277425
18186145 218 11963674366272743680
18927931 339 18200871782545792118
20291156 8 18343304798891891870
20671657 53 17749103430716535628
20775530 9 17756431817250130466
21475661 188 12749868073449288803
21731516 1 18272092746301610652
23419403 2 13826132795920392205
23526113 38 18045757221536616669
23559900 14 18341600530363396792
23598288 3 17988936551888147236
23728640 28 17630317532964122703
27216 239 10519979387479663487
2838139 119 10913154335110323355
4921388 177 18115029597801942662
5262128 65 16733267949170803972
84936 31 17395580949083981357
90316 7 17203335524038367849

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
7.9
2.62
1.72
10.68
0.83
0.02
-5.27
0.38
-1.96
0.42
-1
-0.09
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.59

> <PUBCHEM_SHAPE_VOLUME>
212.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$