119478
  -OEChem-05082401093D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.3192    0.8825    0.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -1.2500   -0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    0.2994   -0.9291 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.2855   -0.4748    0.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3751    0.7360   -0.2826 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0554    0.3713    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    1.2308    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369   -1.8344    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -0.4818   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -1.6898    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568    1.4086   -1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -0.3570   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    1.1592    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -0.6618   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    1.5073   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    1.0231    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972   -0.2425    2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    1.1308    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    2.2882    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -2.3513    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -2.4731   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -2.5807    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    1.9676   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    1.0223   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    2.1137   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    1.0888   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    2.1795    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554    0.4686    0.8811 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 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119478

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 -0.29
11 0.27
12 0.71
13 0.28
2 -0.57
22 0.15
3 -0.81
4 0.27
5 0.41
8 0.14
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 cation
8 3 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001D2B600000001

> <PUBCHEM_MMFF94_ENERGY>
30.5708

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 15840968062852763776
12326174 3 17022897943721809672
12423570 1 11386364893781722466
12491281 212 17824277105264134420
12932764 1 17988927811956188839
13380535 21 18340500997270898291
14344429 50 17917426497370766304
15775835 57 18342739606960286873
16945 1 17676480623325004434
19837323 101 17610362788800537630
20511035 2 18412821365486513031
20653085 51 17462596075580715908
21040471 1 18338795740303202322
21501502 16 18334860536774514955
21524375 3 17098631372651370820
230 275 18131343133322171473
23211744 41 17200211935915242584
23552423 10 18334575720091695423
23557571 272 16629952352273551603
23559900 14 18130795568954330828
241688 4 17468478118975597210
2748010 2 18343578568633976463
276578 36 18340780247253894921
3248919 1 18114174268050111883
5084963 1 18042105682906095303
528886 8 18259993673241891396
53812653 166 18201430372310517824
549884 4 18060427918980717625
8030462 33 18341325682378272871

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
4.5
1.75
1.12
4.19
0.44
0.06
-1.27
-0.21
-0.24
-0.09
-0.79
-0.41
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
524.811

> <PUBCHEM_SHAPE_VOLUME>
144.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$