5711728
  -OEChem-06181320073D

 50 51  0     0  0  0  0  0  0999 V2000
   -4.9361    1.4734    0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805   -0.4480    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.3662    0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -2.3119    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1922   -1.2045   -0.0484 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2267    0.9905   -0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -0.0260    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017   -0.0975   -0.0331 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7190   -1.3093    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203    0.2420    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -0.7228    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -0.0513    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -2.2742   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087   -1.9809   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -0.0320    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    1.1650    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -1.6149    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716   -1.2507    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5037    1.1434    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821   -0.0753   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.6990    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660   -1.2723    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651    2.5958    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -1.1267    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4716   -0.5389   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103    3.6900    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6349    0.4297   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    2.9404   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    0.7106    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -3.2604   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186   -2.7451   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -2.6739    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -2.2195    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600    0.9024    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    2.0920    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    0.3672    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623   -2.2395   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    2.3236   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    2.9534    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8404   -1.5623   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8065   -0.2944   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    4.5733   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235    3.9787    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4529    3.3396   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3135    0.2090   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803    1.4557   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1956    0.3775   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    3.1716   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    2.2671   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    3.8708   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 34  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5711728

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
14
8
5
4
7
12
9
3
11
6
10
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.12
16 0.08
17 -0.18
18 -0.15
19 -0.15
2 -0.36
20 0.13
21 -0.14
22 -0.15
23 0.28
24 0.62
25 0.28
28 0.28
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.52
6 -0.52
7 -0.55
8 0.91
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
6 15 16 18 19 20 22 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0057277000000001

> <PUBCHEM_MMFF94_ENERGY>
106.0886

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.835

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18411419488377266137
10411042 1 18052256487121092731
10670039 82 18411696565650389817
11315181 36 18410014355941297779
12107183 9 17976535018467410515
12166972 35 18341614867037856712
13167372 99 18410294705520187906
14251764 18 18409168818503723178
14933364 13 18412547626178191890
15064981 194 18116448097173220487
15183329 4 18411418410266414226
15419008 145 18261381214499806744
15419008 47 17095511916144399180
15461852 350 17632573872948617271
1577012 14 18339643334987667011
17844677 252 18337400429819311787
18335252 114 18411131459190401412
19611394 137 18043826488288672883
21150785 3 16056880243014339519
21315763 129 18411984697377632702
21315763 28 18411701010345409386
21792934 111 18411410736410076544
23559900 14 18341608273677546883
249057 3 18412263969189497702
2838139 119 18342737433448307221
3004659 81 18411135861895876888
335352 9 18410859876404516878
4073 2 18041847336887969594
4325135 7 18344144800227326695
54446538 1 18411139147276936457
59567204 34 18412543177246493249
6327066 14 18193274093021595061

> <PUBCHEM_SHAPE_MULTIPOLES>
531.05
25.59
3.01
0.8
7.84
2.63
-0.11
3.7
-3.4
-2.57
-0.12
-0.81
0.21
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1113.544

> <PUBCHEM_SHAPE_VOLUME>
299.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$