2145
  -OEChem-04252404453D

 33 34  0     1  0  0  0  0  0999 V2000
    1.6753    0.9487    2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -2.8786   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -0.9355    0.8576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.7400    0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    0.8005   -0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4167    0.2690   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.3450   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    0.3866   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -1.2501   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    0.3104    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -1.7683   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    2.8191   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -0.3530    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.7555   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -0.7282    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    0.3804   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -0.3615    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    0.6218   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    0.6085   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.7540    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    2.7787   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -1.5860   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -1.7036   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -1.2774    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    2.3401    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    2.7108   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    3.8936   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -0.6620    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    1.3297   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -1.3060    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    0.6716   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095   -0.4762   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822   -1.2797    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2145

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
7
4
8
6
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.57
11 0.57
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.1
2 -0.57
24 0.37
28 0.15
29 0.15
3 -0.49
30 0.15
31 0.15
32 0.4
33 0.4
4 -0.9
5 0.2
8 -0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000086100000003

> <PUBCHEM_MMFF94_ENERGY>
61.186

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.594

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 17973733768246796948
12326174 3 18272381905127872668
12592029 89 18337956804768639992
12725867 57 18409164385759870044
12932764 1 17131838702785249817
13538477 17 16415200126329510437
14252887 29 17969235597626276585
14289901 80 18199755898507594819
14817 1 16617285110627427940
16945 1 18339063986706807852
1813 80 17701562631359905646
18186145 218 17458058253838261109
19786989 88 18265892643446063717
20361792 2 18199756842572380902
20559304 39 16415491436570260459
20645477 70 18334849563518098263
20711985 344 17688867540961159320
21452121 199 18189614947776879482
21524375 3 17539410242371829540
2255824 54 18271816747392430255
232386 152 17095787854865865146
23526113 38 18114471062895800738
23557571 272 17385718127971803461
2748010 2 18122884470115978484
3060560 45 18194687192199599596
3729539 64 18120687797057117748
5845 1 11422125929549199940
7364860 26 18335986462250623356
74978 22 18336554850001692209
81228 2 17621888582563294360
81539 233 18117843415424321092

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
5.45
2.36
1.45
6.49
0.2
-0.18
-1.61
-0.08
-3.01
0.31
-0.4
-0.01
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.347

> <PUBCHEM_SHAPE_VOLUME>
180.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$