60002885
  -OEChem-05032418003D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.1479    0.1678   -1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -0.1170    1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -2.0840   -0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355    1.6250    0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    1.7888   -0.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -0.4594   -0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    1.1478    0.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -1.1376   -0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    0.4743    0.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -1.0998    0.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6305   -0.8890    0.3720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5119    0.1885   -0.7073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4356   -0.8586   -0.4732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8072    1.5914   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    0.8808   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -1.4035   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314    0.1845    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923   -2.0914    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105   -0.6267    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -1.7598   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -0.0332   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021    2.3228   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    1.8879    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -0.2931    2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233   -1.9117   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921   -2.4388   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    2.5307    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665   -0.2566    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    1.4268    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60002885

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.58
14 0.28
15 0.84
16 0.45
17 0.71
2 -0.68
24 0.4
25 0.4
26 0.06
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.42
7 -0.66
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0393924500000001

> <PUBCHEM_MMFF94_ENERGY>
51.2406

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.963

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570712486897268
11132069 177 18260545597840411581
12251169 10 18335425668629091653
12491281 212 18338803316599145313
12932764 1 17417805196873682174
13214271 11 18341889705946761766
13296908 3 18412547600334600118
13581323 91 15647058152948514698
14943859 89 18335420128057989273
15196674 1 18411136940011730550
15219456 202 18410577262301396254
15775835 57 17603861161681108129
16945 1 18120101825282091927
18186145 218 18113897105099273318
200 152 18130781317477675079
20201158 50 18260546740576031658
20645477 56 18409731738128596813
20645477 70 17702946920662646966
21339142 149 18040156244806408819
21501502 16 18188497989627788157
23402539 116 18336258050777212119
23402655 69 18199738168629837773
23557571 272 18272097118551924791
23559900 14 18339358557793268870
25 1 18337388223548363879
2748010 2 18411423890576112046
296302 2 18202562865245406000
3286 77 18265047122940432396
5104073 3 18409162217064961634
528886 8 18341041934994467347
69090 78 18410008802463863047

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
6.93
1.78
0.92
3.64
0.05
0.21
1.27
0.25
-1.06
-0.03
-0.39
-0.08
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.051

> <PUBCHEM_SHAPE_VOLUME>
167.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$