54692859
  -OEChem-04262401043D

 39 40  0     0  0  0  0  0  0999 V2000
   -1.5631   -3.5992    0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -2.3005    0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134    0.3357   -0.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251   -1.1568    0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885    0.4640   -0.4678 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    0.4816   -0.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796    1.8773   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -0.2034   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    2.7914    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431   -1.5637    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    4.2740   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -0.1926   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    0.4656   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -2.2663    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -1.6340    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -2.2223    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -0.2010   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -1.5439    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    5.1618    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -0.0151   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    1.0474   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    2.0489   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490    2.1345   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    2.5619    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301    2.6034    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607    4.4814   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113    4.5218   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    1.5120   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -3.2736    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -2.1287    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    4.9600    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    6.2163    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    4.9991    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    1.4624   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -3.9361    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -1.6627   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789    1.8878    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    1.3974   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424    0.6351   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54692859

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
8
5
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 0.03
12 0.62
13 -0.15
14 0.05
15 0.09
16 -0.15
17 0.12
18 -0.15
2 -0.53
20 0.57
21 0.06
28 0.15
29 0.15
3 -0.57
30 0.15
34 0.37
35 0.45
36 0.45
4 -0.57
5 -0.48
6 -0.55
7 0.3
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
69

> <PUBCHEM_CONFORMER_ID>
03428BFB00000001

> <PUBCHEM_MMFF94_ENERGY>
52.171

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18121500416762917686
10937287 8 17907018370195297592
10967382 1 18407757023866921679
1100329 8 18338242660548987889
11680986 33 17687461686802204627
12107183 9 17758387484312555850
12173636 292 18266740177658107828
12293681 160 18265029398259417333
12390115 104 18125735495451504764
12788726 201 18267009588377710369
12954195 1 18340217276168600126
13027679 85 18337953523276138093
13140716 1 18264497345678029624
13540713 4 17395001502636286499
138480 1 15960616518043726144
13965767 371 17320990733016852812
14178342 30 17545017326592466339
14790565 3 18194688060036486281
15196674 1 18334010605743996662
16945 1 18408325458251019311
20510252 161 18339641135890564545
21029758 11 18338229487788949439
21267235 1 18189060948092626618
21304253 13 18269000946007033289
22182937 141 18196937669348051544
2297311 6 18339374062334856102
23402539 116 18411974797346510846
23419403 2 17324329275304044799
23557571 272 18339089284370208174
23558518 356 18118976797058658890
23559900 14 17978504561662034408
23845131 108 17688038513869358481
2748010 2 18049714419413491599
283562 15 18409164389822559953
3091708 16 9204214687534603568
474 4 17258772621122648081
5104073 3 18334292080815465290
532947 4 17764580315076605685
7364860 26 17690565603689731933
9709674 26 18411422804535429326

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
7.88
5.2
0.78
12.46
6.81
0.04
-0.25
-0.63
-5.69
1.99
-0.21
0.37
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
839.576

> <PUBCHEM_SHAPE_VOLUME>
223.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$