63810426
  -OEChem-04262404533D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.0882   -0.1686    2.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684    2.6952   -0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    2.2579   -0.5939 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8575    0.8430    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -0.9466    0.1863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    1.2561    0.9630 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    1.1628    0.0183 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4250   -2.4851   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568   -2.2731    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -1.5220   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -0.2983   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760   -1.8560    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    0.0190    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -0.6727   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.5913   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -0.9665    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    0.2572   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    0.5113   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    1.5952   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -3.5136   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -2.3982   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -3.0181    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -2.4347    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -0.0270   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -2.8055    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -1.4819   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    1.5349   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -1.2600    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    1.9793    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    0.7035   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  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 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
63810426

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 0.69
14 -0.04
15 -0.15
16 -0.15
17 0.13
18 -0.14
19 0.62
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.52
30 0.15
4 -0.52
5 -0.47
6 -0.49
7 0.91
8 0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 donor
6 10 11 12 15 16 17 rings
6 5 6 13 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03CDAB7A00000001

> <PUBCHEM_MMFF94_ENERGY>
46.7006

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18131634469401589664
10618630 7 8934998165909229190
11370993 70 18411412891069732783
11640471 11 18342177726327141115
12633257 1 16370730339515052772
13134695 92 17685214975987117222
15239191 94 9655574114873123004
15775835 57 18413110554192364559
17349148 13 12031790258607430430
17834072 32 18340208500907141077
18186145 218 18130521737948710270
18981168 100 18126034660992183183
192875 21 17845364449641442360
19765921 60 18270959038650866539
20291156 8 9223231849275325686
20510252 161 18270124659169471047
20715895 44 17906442239308952685
21475661 188 17317328307298552757
21713013 43 12031780340863143217
22749437 52 18411420626480205084
23419403 2 16182370503080119539
23559900 14 17916016859509433422
27216 239 18260837033146767041
4028521 119 17846779628427889476
465052 167 10737871750751991353
474 4 18267021648693129265
5262128 65 15339114658476296930
84936 182 18200024024013806011
9981440 41 18411693296674063963

> <PUBCHEM_SHAPE_MULTIPOLES>
352.59
7.69
2.56
1.25
3.38
0.01
-0.31
-5.83
0.03
-0.53
0.23
-0.39
0.01
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
751.275

> <PUBCHEM_SHAPE_VOLUME>
194.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$