151164
  -OEChem-04252401493D

 51 51  0     1  0  0  0  0  0999 V2000
   -1.0324   -1.2145   -2.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -0.6497   -0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -1.6329    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    1.2900   -1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2771    0.4626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    1.9821    0.8217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    3.7988   -0.7477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135    4.1076    1.4266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -0.3550    0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4790   -1.1384   -0.8054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8535    1.0975   -0.2361 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9821   -0.6649   -0.2314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7744   -0.3164   -0.7520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3804    1.0797   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -2.1254    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217   -2.4842    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -2.4266   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602   -0.9451    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -3.9307    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -2.1849   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    1.1729   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.2117    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194    2.0511    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -0.5313    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -2.1669   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    1.3585   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -0.5127   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.2586   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    1.8595   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    1.2826    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -2.7934   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    0.2815    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -1.8259    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -2.3428    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -1.8458    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965   -3.4821   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -0.3176   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -4.1663    2.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -4.1095    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -4.6248    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -2.7143   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -1.1269   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393   -2.5564   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912   -1.0536    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    3.0327    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.1917    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    1.5918    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    3.3079   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    4.7790   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    5.0751    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    3.8222    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 37  1  0  0  0  0
  2 18  1  0  0  0  0
  2 44  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  2  0  0  0  0
  7 22  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 22  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151164

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.28
11 0.25
12 0.3
13 0.06
18 0.66
2 -0.65
21 0.57
22 0.55
23 0.06
3 -0.57
32 0.37
37 0.4
4 -0.57
44 0.5
48 0.4
49 0.4
5 -0.73
50 0.4
51 0.4
6 -0.7
7 -0.85
8 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 donor
1 8 donor
3 2 3 18 anion
4 6 7 8 22 cation
5 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00024E7C00000001

> <PUBCHEM_MMFF94_ENERGY>
56.0554

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.083

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17388804285449162878
12788726 201 17977666407811630627
13140716 1 18268991977777773913
14787075 74 18190749836760271887
14790565 3 18122634009172816089
16945 1 18199181978674936517
19591789 44 17690001553992769135
20739085 24 18128282054675357027
20905425 154 18342177705105700972
21041028 32 18340767035955688630
23184049 29 18194674861289995890
2334 1 18412822473840912813
23419403 2 16321665586845879488
23493267 7 17404594272772253438
23558518 356 18193570977697158176
23559900 14 18040432161900434775
2748010 2 18270668780112432269
34934 24 18200588211107758087
59755656 215 18412263939520053982
70251023 43 18269567039360154395
7364860 26 18272366469273847694
81228 2 17257618163946190130
9999458 23 18193275432607766845

> <PUBCHEM_SHAPE_MULTIPOLES>
429.93
5.89
4.81
1.54
2.89
3.56
0.09
-3.66
0.72
-1.46
-2.2
-0.83
-0.78
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.333

> <PUBCHEM_SHAPE_VOLUME>
252.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$