762646
  -OEChem-05231314243D

 28 30  0     0  0  0  0  0  0999 V2000
    4.1421   -0.9089    0.0171 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4154   -2.2645    0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -1.2161    0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -1.1112    0.0188 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5470    0.5382   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -0.8397    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411    1.2776   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -1.7734    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    0.3594    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -1.0170   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.0230   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -0.0965    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    2.3059   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    0.0083    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693    2.4237   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.2913   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    2.1381    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036    1.6624   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907   -2.6112   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -2.1864    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    0.2130    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618    0.8483    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -0.8723   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012   -1.6251   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -2.1703    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    3.1983   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226    3.4115   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    1.4516   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  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  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
762646

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.52
12 -0.15
13 -0.15
14 0.13
15 -0.15
16 -0.15
2 -0.52
25 0.27
26 0.15
27 0.15
28 0.15
3 0.03
4 0.91
5 -0.18
6 -0.33
7 0.18
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 cation
1 3 donor
5 3 5 6 11 12 rings
6 11 12 13 14 15 16 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000BA31600000001

> <PUBCHEM_MMFF94_ENERGY>
30.558

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.852

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202559584259702631
10130415 120 18408039593775066512
10608611 8 18337387236049179909
10967382 1 18266458883170210957
10980938 120 18338236080168181176
11132069 177 18410566284459848841
11471102 20 18410006680127630581
11680986 33 18264492956242532697
11769659 78 18341890827017647783
12032990 46 18410578353207154639
12251169 10 18413110541544787625
12553582 1 18337104545427977946
13140716 1 18411139142797281729
13380535 21 18263654029060612337
13380535 76 18119243115169329864
13571099 22 18411980286583480213
14144814 61 18411138077924953905
14325111 11 18411138086594211009
14576447 43 17625246895165724983
15196674 1 18410856594553519813
15219456 202 18337105765198365149
15375462 189 18114179679471606426
15375462 6 18265615566494661301
15442244 35 18412266112314679969
15536298 74 18343020029680656912
16945 1 18122064479228341553
17804303 29 18411143519521949845
18186145 218 17749100123797452267
200 152 18059565923908771831
20559304 39 18339642346955427368
20645477 70 18411132584714874311
20871998 22 18270686346755467734
21267235 1 18411146830757404455
21501502 16 18340208600033974981
21501925 9 18411691114930280312
221490 88 18263651821252412451
2255824 54 18334861674977524884
22959321 4 18410857706997476795
2334 1 18338799021447011981
23366157 5 18040995211002029196
23402539 116 18270952436753025359
23463225 33 18411420596256873119
23559900 14 18340761628291358152
2748010 2 18410288133634922396
3071541 12 18338520875297270276
335352 9 18338798888772751989
34934 24 18337664209752224466
5104073 3 18411420652613688281
7364860 26 18341330110394752240
74978 22 18410575119328824371
84936 182 17914054458433556881
8809292 202 18260834825475853563
9709674 26 18264772236670796731

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
6.51
2.39
0.61
1.73
0.28
0
-1.83
-0.04
-1.21
0.02
0.11
0.03
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.421

> <PUBCHEM_SHAPE_VOLUME>
166.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$