101709
  -OEChem-04232409263D

 25 26  0     1  0  0  0  0  0999 V2000
   -2.4139    1.4094    0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -0.5243   -0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    0.2178   -0.9323 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.8778   -0.7440    0.0607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2129    0.8245   -0.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8411    0.0273    1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    1.1184    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -1.9463    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.2231   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -1.5237    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    1.1939   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    0.1702   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -1.1072   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    1.7192   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.4944    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -0.6160    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    1.0990    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    2.1057    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -2.5733    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -2.5664   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -2.2964    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    1.9010   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    0.6869   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    1.7686   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    1.7081    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  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 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101709

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 -0.29
11 0.27
12 0.71
2 -0.57
21 0.15
25 0.5
3 -0.81
4 0.27
5 0.41
8 0.14
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
3 1 2 12 anion
8 3 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00018D4D00000001

> <PUBCHEM_MMFF94_ENERGY>
27.4953

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17167861933199284330
12423570 1 15452457668760376774
12716758 59 18195825182808249004
12932764 1 17917992776461652175
13024252 1 10659644646366870492
14128692 85 18196379108703253942
15219459 52 18259704488762298862
15775835 57 18272935986089755305
16945 1 18343022245598854098
19837323 101 17755888624430067814
20653085 51 17535217706140729804
20653091 64 18114458981062905363
21040471 1 18411697724726868554
21922407 69 16154817136534289443
230 275 18130775793933201113
23419403 2 14882471180260644698
23552423 10 18263648368299049471
23559900 14 18131358488858772942
241688 4 17325209528935670986
2748010 2 17542496137576407502
29004967 10 15357971244385629024
430814 3 17460318978040105988
4369600 1 18201450189500838628
5084963 1 18260818276913893399
528886 8 18260838123989306516
68250623 7 17314240045223128778
8030462 33 18343017779318039637

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
3.53
1.64
1.15
2.38
0.47
0.12
-0.66
-0.54
-0.23
-0.02
-0.76
-0.36
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.811

> <PUBCHEM_SHAPE_VOLUME>
130.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$