6604119
  -OEChem-05052419213D

 38 38  0     1  0  0  0  0  0999 V2000
   -1.0290    0.6132    2.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -2.0840   -0.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    0.1897   -0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    0.3100   -0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800    0.4808   -0.3779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7268   -0.0677    0.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2994    1.9632   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -1.0817    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624   -0.0016    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    2.5080   -1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -1.9586   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682   -1.2204    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.0834   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    1.1383    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -1.0228   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    1.1989    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    0.1183   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -0.0597   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.1279    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    2.0897   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    2.5854    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    0.8995    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -1.4584    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    3.5314   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557    1.9002   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    2.5357   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -2.9621   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -1.5550   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -2.0984   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055   -0.6121    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -2.2607    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280   -0.9053   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.9692   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    1.9915    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    0.4209    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    2.0943    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -2.7816   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    1.0516    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6604119

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
2 -0.53
22 0.36
3 -0.53
33 0.15
34 0.15
35 0.4
36 0.15
37 0.45
38 0.45
4 -0.9
5 0.27
6 0.42
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0064C55700000003

> <PUBCHEM_MMFF94_ENERGY>
33.6712

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.677

> <PUBCHEM_SHAPE_FINGERPRINT>
11759241 127 18260830453272921660
12403259 415 18271795861694749504
12932764 1 18188210875348292954
13705890 14 18271804588883184562
15375462 189 17703790374666405731
16945 1 17917130788962100952
17357779 13 18189878955242722389
17834074 16 18343584044659425535
17844478 74 18410853278532799229
1813 80 18187652457160368717
18186145 218 18265336101625812144
18522851 268 18410569570120431980
187816 3 16950562216260312347
19141452 34 18271527598032055823
192875 21 16732987543767524420
19433438 38 18408882915304804614
200 152 17989490735818027258
20645477 70 17988075591264984119
20871999 31 18114450224405206775
21501502 16 17750502980174892040
21524375 3 16811787102620935045
21713013 43 18340211795357761854
22802520 49 18268136583211374788
23402539 116 17749101201538812020
23557571 272 18260545623731651501
23559900 14 18050838928500399978
2871803 45 18335414669070471767
3268164 11 17749102279485907077
58051976 100 18192715540249209767
6049 1 18411692158444192541
81228 2 17967816024883160753
83771 10 18272652385083134067

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
7.91
2.19
1.28
0.86
0.7
0.1
-3.12
-0.66
-1.22
-1.15
-0.49
0.35
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.3

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$