131750944
  -OEChem-09042102353D

 41 41  0     0  0  0  0  0  0999 V2000
   -4.9494   -1.6057    0.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081    0.2237    1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -2.5734   -0.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -0.7225   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    1.5269   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    1.0896   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272    1.2840   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -0.1937   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    2.6382   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    0.4030   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    1.5982    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838    2.5346   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191   -0.5783    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    2.2256   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -0.6496   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    0.5456    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329   -0.2788    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -1.3539   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790   -2.7243   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    0.2195    2.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -3.6086   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    0.4207   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    3.6104   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    0.3334   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406    2.4674    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    3.4369   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    2.7088   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150    2.9853   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    1.8688   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -1.4906   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428    0.6065    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -1.4134   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908   -3.4458    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -3.2259   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497   -2.4429   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617    0.6435    3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702    0.8382    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598   -0.8049    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -4.5439   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983   -3.7335   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -3.4184    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131750944

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
15
12
4
6
7
9
14
11
8
2
13
3
5
16
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 0.14
15 -0.15
16 -0.15
17 0.71
18 -0.07
19 0.28
2 -0.43
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.57
5 0.03
6 -0.14
7 -0.15
8 0.01
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
6 5 10 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
07DA5C2000000001

> <PUBCHEM_MMFF94_ENERGY>
77.6483

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 144 17416971625289191736
12363563 72 17749392567883656449
12553582 1 18409456885828167093
12596602 18 16773799229489917179
12633257 1 18260276265026410003
12839892 36 18411690002697547298
12892183 10 17918277532550965817
13583140 156 17703781492748137761
13911882 115 18272657805606395838
14178342 30 18266455395884022664
15342168 16 11383569892601686985
15352361 1 18408609175559062327
16126227 98 17768238369885211400
17349148 13 18113621179288724840
1813 80 17458925763959503837
18335252 114 9221579215349727611
19141452 34 18338244748071827345
20028762 73 18199186363642341727
20403669 9 18114183064285552619
20621476 91 18262500589918478976
20626108 58 17895184507076361832
21673915 165 18413390925389191799
23503953 91 18339089194113020073
23559900 14 18121781630215459524
3004659 81 18040719186090650765
312425 83 12252197276356456482
339767 52 18337660984521876971
392239 28 17559940177487657466
5104073 3 18200027331307728170
57724786 102 12966865549265480384
6442390 28 18272082808554480502
7064713 232 18131360700060048401
7097593 13 18197229057056261141
7808743 9 12319447835596307192

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
10.97
3.45
1.41
1.74
1.92
0.81
5.04
4.7
0.72
-1.11
-1.17
-0.19
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.7

> <PUBCHEM_SHAPE_VOLUME>
236.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$