5281081
  -OEChem-09042100263D

 37 37  0     0  0  0  0  0  0999 V2000
    3.5447   -1.8498    0.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -2.8600    0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659   -0.4871   -0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    2.9856   -0.2512 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6739    1.9434   -0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    0.4415    0.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    1.9379   -0.2175 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0221   -1.0688   -2.6033 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    0.4450    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    1.7392   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693   -0.7591    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    0.2001   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.4857    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -0.5150    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -0.7074   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.5300    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    0.6879    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -1.7047    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    0.7014    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -1.6911    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193   -0.4881    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926   -0.9068   -1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -0.3445    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    1.3971    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.6024   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    2.3316   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -0.7624   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    0.9789   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1272    0.1924   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.9277    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437    2.6810    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    3.4492    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -0.4035    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    1.6010    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -2.6458    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027   -2.6736    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -1.3637   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 22  3  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5281081

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
20
18
11
6
23
3
15
22
14
8
19
7
12
24
9
5
4
16
13
2
21
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.3
11 0.62
14 0.03
15 0.08
16 -0.18
17 -0.15
18 -0.15
19 0.13
2 -0.53
20 0.08
21 0.08
22 0.49
3 -0.53
33 0.15
34 0.15
35 0.15
36 0.45
37 0.45
4 -0.52
5 -0.52
6 -0.66
7 0.91
8 -0.56
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 4 anion
1 5 acceptor
1 8 acceptor
6 14 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0050953900000001

> <PUBCHEM_MMFF94_ENERGY>
63.202

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.683

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18115591581641066818
10608611 8 18411134748998368969
10646746 165 18407760343807712320
11595378 159 17095791140453146816
12107183 9 17756414977104505402
12166972 35 17023466485733414607
12236239 1 17313100856297205555
12403259 118 18340757247909948064
12403259 415 18201999979996322840
12507557 5 18343584070708811136
12596602 18 15864361275823446176
12633257 1 18041267803970502176
13583140 156 18341611538021476982
13911987 19 17060338573879839360
14251764 38 18410576188512658237
14289901 80 18261674869407377498
14341114 176 18409453570266031240
17492 89 18408604768570052994
17980427 23 17967540098486862398
20645477 56 18335704910391587449
20645477 70 17274549715586010582
21033648 29 17604132758022580925
21709351 56 18272649082290193892
23227448 37 18410571790866521597
23402539 116 18336822091172239671
23557571 272 18412834594138304317
23559900 14 18341046299240942210
3472631 163 18336263445045158957
351380 180 18411979191371997096
3545911 37 18411140229634913072
4214541 1 18408321077315370504
474 4 17313108578880245736
5104073 3 18335136453862832162
9709674 26 18341616979818998071

> <PUBCHEM_SHAPE_MULTIPOLES>
408.46
10.92
2.6
1.16
5.3
1.12
-0.72
1.99
-0.02
-2.12
0.19
0.63
-0.35
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.423

> <PUBCHEM_SHAPE_VOLUME>
230.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$