1826
  -OEChem-06042102303D

 23 24  0     0  0  0  0  0  0999 V2000
    2.8855    2.4888    0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590    1.3141    0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410    0.5394   -1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -2.3703   -0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -0.1707    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -0.6752    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -1.2544   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -2.0303    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    0.1049    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    1.1081    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -1.1230   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    1.2547    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835    0.1549   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428    0.6590   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -2.7840    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    0.9503    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978   -0.5293    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633   -3.3050   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    1.9682    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -1.9785   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.2850   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    3.1354    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764    1.6684   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1826

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.66
15 0.15
18 0.27
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.45
23 0.5
3 -0.57
4 0.03
6 -0.18
7 -0.15
8 -0.3
9 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 14 anion
5 4 5 6 7 8 rings
6 5 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0000072200000001

> <PUBCHEM_MMFF94_ENERGY>
20.4943

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.745

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337108973338676647
10608611 8 18337676420075208729
11206711 2 17910397525893226174
11471102 20 18338798888561566645
12654215 9 18263082115499693486
12730499 353 18188774929978786089
13380535 76 18340764935674521906
13380536 305 18411140190827401818
13897977 150 18410013247111475017
14614273 12 17979356687500261026
14911166 2 18340781342655334206
15219456 202 18335428979885301203
15279308 100 18409456911782255572
15775835 57 18413670197342806053
16945 1 18341060614118694970
18186145 218 18341613689720633277
20653085 51 18411420626538058427
20820808 20 18341328916309181841
21501502 16 18338229491778071854
21524375 3 18334009506031674995
21639500 275 18338507556539881823
21947302 44 18411980256323380946
2334 1 18196377137450265650
23402655 69 18271523088026173285
23559900 14 18200048339026708692
25 1 18337674113788456039
2748010 2 18268724972545961250
3060560 45 18270115695593505535
528886 8 18412544288577048954
63268167 104 18342742875156079666
81228 2 17828766484181136315

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
5.34
2.2
0.83
2.54
0.26
-0.11
-3.09
-0.69
-0.9
0.06
0.42
-0.06
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.748

> <PUBCHEM_SHAPE_VOLUME>
145.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
