57434466
  -OEChem-05112407553D

 28 30  0     0  0  0  0  0  0999 V2000
    1.9506   -1.7164    0.3830 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    1.1436    0.0407 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920    1.3189    1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    2.3820   -0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837    0.6391   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    0.6936   -0.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -0.8185   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -0.4903   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -0.1235   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    0.1942   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428   -0.5881    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    0.6534   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702   -2.1491   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -1.4543   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -2.4670   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -0.7872    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    1.7320   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789    0.2967    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    1.5409   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139    1.2309    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -2.9816   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351   -1.7270   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -3.5025   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169   -1.7558    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298    2.7083   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492    0.1640    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    2.3725   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622    2.0063    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 28  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57434466

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.15
11 0.04
12 0.23
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 1.49
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.57
7 0.05
8 0.33
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
4 2 3 4 5 anion
5 1 6 8 11 12 rings
6 11 12 16 17 18 19 rings
6 7 9 10 13 14 15 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>
1

> <PUBCHEM_CONFORMER_ID>
036C616200000001

> <PUBCHEM_MMFF94_ENERGY>
41.6261

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334853931114476007
11089746 13 17917421043353079056
11405975 8 18335698351976702090
12107183 9 18047744910815664490
12236239 1 18260543445998583474
12390115 104 18269854110536248883
12500047 106 18343014519079503442
12596602 18 16660368103324859264
12633257 1 18261380136225384850
12644460 14 17968090876972653434
12916748 109 18412832369519246823
13167823 11 18336261344848342378
13675066 3 17676211247001965799
14251764 75 17055014502651113553
15042514 8 18123191474816958343
15188451 53 15575291994602357361
15196674 1 18409165545585701774
15209294 21 18335420179280988276
15239154 128 18407760356713888692
15880784 105 13696167209833589909
1741750 31 18343869913477331355
204376 136 18411984620564204043
20645477 56 18408887325993527205
20645477 70 16773525369542769078
21065198 48 18334570287358999138
21065198 57 18337952393779152710
21236236 1 18341612659646199271
21267235 1 18336552719508528886
21421861 104 17751065935003815562
21524375 3 18342454812322256375
23402539 116 18272644671010523918
23402655 69 18410855499505593110
23557571 272 18130515239589292942
23559900 14 18130792209931696390
245318 6 16376645931670494860
300161 21 18411411839277485912
335352 9 18409446956570660398
350125 39 18340490083816865715
3545911 37 18412546504896101070
4214541 1 18410572915905093558
465052 167 7925621232913682817
474 4 17822012059813317748
5104073 3 18335699481500250002
542803 24 17775005682493549465
543358 83 18409166602453644266
573450 72 18337099164018429618
59755656 215 18341900637282257958
633830 44 17967531315959450570
77779 3 18337390543305704222
9709674 26 18411142471803812870

> <PUBCHEM_SHAPE_MULTIPOLES>
376.12
11.74
2.33
0.78
2.96
0.27
-0.17
-5.44
-0.61
-1.39
0.12
-0.45
-0.14
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.207

> <PUBCHEM_SHAPE_VOLUME>
209

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$