7126248
  -OEChem-04172421223D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.2589   -0.4060   -1.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    1.1926    1.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    0.5152    1.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -2.5782   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    2.2125   -0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    0.2600   -0.3273 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -1.0104    0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    0.5642   -0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -1.2231    0.6423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    1.1299    0.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2298    1.2964    0.5343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6245   -0.2122   -0.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4719    0.7043   -0.6424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0569   -1.4234    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    1.0672   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -1.4532    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451   -0.6359    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797    1.9261   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    2.3323    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -0.1611   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    1.4308   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880   -1.3200    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -1.5870    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    1.0581    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    0.5535    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -3.3343   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557   -2.4688    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752   -2.1691    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070   -0.7233    0.5488 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 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  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 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7126248

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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 0.39
17 0.5
2 -0.68
24 0.4
25 0.4
26 0.4
27 0.06
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.3
7 -0.51
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
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 acceptor
1 8 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>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
006CBCE800000001

> <PUBCHEM_MMFF94_ENERGY>
50.3521

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.041

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18337101272810260138
11578080 2 18054474063353520785
11769659 78 18337103565943020623
12251169 10 18338520737857940029
12500047 106 18269827619357477649
12932764 1 17967816024386912069
13538477 17 18272093790042064369
13764800 53 16630257917616174977
14115302 16 18272653424391477169
14787075 74 17408519997202545412
14965852 173 18410571786149372631
15099037 8 18337387244406791567
15375462 189 17895755093470657570
15775835 57 18342465837097233648
16945 1 18338239245743642869
17844478 74 14764357045347054642
19050596 39 18412262826611697736
19422 9 18411420647786002759
19433438 48 18336257960065804418
200 152 18410564115638592447
21501502 16 18335989760695647517
21634736 98 18264488575708603046
221490 88 18114748264596348898
22445834 79 18335985285466364571
2255824 54 18187372064462805708
23402539 116 16153700982282800886
23559900 14 18341882026529665512
23598291 2 18335426767808475317
5104073 3 18410571799361309960
69090 78 18262236621555461801
6992083 37 18337115557571079221
77492 1 18343303669178531548
81228 2 16342602551480720169

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
6.69
2
1.04
2.86
0.46
-0.19
1.99
-0.87
-0.57
0.26
-0.42
-0.16
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.609

> <PUBCHEM_SHAPE_VOLUME>
167.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$