24838978
  -OEChem-05092412263D

 20 20  0     0  0  0  0  0  0999 V2000
    3.0249    1.1654   -0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -1.3469    0.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707    0.4845   -0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -1.7664    0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -0.0175   -0.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    0.9545    0.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    1.9646    0.9427 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -0.1878    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -0.4270   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    1.0449   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -2.2551    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054    0.3870   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -0.8672    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -3.3306    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    1.7808   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -0.4968    0.6208 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.7143    0.1161   -1.0535 H   1  0  0  0  0  0  0  0  0  0  0  0
   -5.2514    1.1263    0.2962 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.1490    1.7955    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559    2.8520    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  ISO  3  16   2  17   2  18   2
M  END
> <PUBCHEM_COMPOUND_CID>
24838978

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.63
11 0.6
12 0.27
13 0.36
14 0.06
15 0.36
19 0.37
2 -0.66
20 0.37
3 -0.5
4 -0.66
5 -0.31
6 -0.63
7 -0.8
8 0.45
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 6 donor
1 7 donor
3 2 4 11 cation
3 3 4 9 cation
5 2 4 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
22

> <PUBCHEM_CONFORMER_ID>
017B034200000001

> <PUBCHEM_MMFF94_ENERGY>
25.7845

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.936

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18411698755840792457
13380535 21 18337117842567494575
14325111 11 18409449185252089023
15501101 241 18188494553901799741
15775835 57 18412546534866102165
170605 34 18260548918060952411
20559304 39 18200027331170337345
20645477 70 18338510821416926271
20708731 107 18338801100338004774
21040471 1 18264765639822134326
21524375 3 18410007771144366638
449060 62 18408890624718567861
7364860 26 18270398287209004214
81228 2 17615117124018005402

> <PUBCHEM_SHAPE_MULTIPOLES>
211.2
5.62
2.03
0.7
7.78
0.66
0.01
-2.66
-0.31
-1.49
0.3
-0.28
-0.19
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.834

> <PUBCHEM_SHAPE_VOLUME>
124.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$