213056
  -OEChem-04232414003D

 24 25  0     1  0  0  0  0  0999 V2000
   -3.6747    0.2402   -0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -1.2323    0.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -0.1257   -0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -1.5651    0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -0.1500   -1.9251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -0.4146    0.0481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6537    0.5657    1.0759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4775    0.3449   -0.1635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1325    0.0652   -0.4912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3603    1.6703    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    1.5622   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -0.3151   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.6456    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567   -1.4764    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    0.2071    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    1.1406   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    1.5076    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    2.6520    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    2.1717   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    1.9708    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    0.3595   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -1.1358   -2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -0.1831   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -0.5758    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
213056

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
7
3
1
5
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 0.09
12 0.72
13 0.66
14 0.1
15 0.1
16 0.1
2 -0.57
21 0.36
22 0.36
23 0.5
24 0.5
3 -0.65
4 -0.57
5 -0.99
6 -0.19
7 -0.19
8 -0.1
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 2 12 anion
3 3 4 13 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0003404000000002

> <PUBCHEM_MMFF94_ENERGY>
30.6838

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18272371958231405169
10219947 1 17346596387231479700
10857977 72 17275099501010494867
11769659 78 18114454600254519523
12138202 97 14201984357395571338
12423570 1 10861920198105248820
12932764 1 18336271249032085127
13571099 22 18334852775483631507
13705890 14 17458064871670928482
14128692 85 18259989262131312210
14993402 34 17632574985208035580
16945 1 18259707787270594168
20201158 50 18272652342107204335
20645477 70 18129940199930752495
20653085 51 15936702501285772029
20653091 64 18342466983695045152
20711985 327 16630526254092956073
20711985 344 17841734922934960921
21028194 46 8358251549145956335
21524375 3 16979824828933396921
23419403 2 13459053111834384629
3248919 1 17346606309017448543
5084963 1 17458064876176736301
528886 8 16877940529391028123
81228 2 17700711570378643313

> <PUBCHEM_SHAPE_MULTIPOLES>
239.08
4.74
1.39
1.19
2.46
0.62
0.18
-1.68
0.24
-0.41
-0.29
-0.15
-0.21
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.904

> <PUBCHEM_SHAPE_VOLUME>
135.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$