4276
  -OEChem-09042107133D

 26 27  0     0  0  0  0  0  0999 V2000
    2.7824    0.0131   -0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -2.2032   -0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    2.3416    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -0.4104    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -0.0011    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -1.2666   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    1.0963    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -1.5047    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.8826    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104   -0.6144    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -1.3852   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241   -0.4984   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    3.1225   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675    0.4279   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -2.5086    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    1.7278    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -1.6078    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    0.0940    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -1.4929   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -1.7451    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -1.2281   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    4.0895   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    3.2909   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    2.6267   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    0.4508   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998    1.1748    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4276

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.28
11 0.56
12 -0.29
13 0.28
14 -0.3
15 0.15
16 0.15
2 -0.36
21 0.15
25 0.15
26 0.15
3 -0.36
4 -0.14
5 0.08
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
5 1 2 5 6 11 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000010B400000001

> <PUBCHEM_MMFF94_ENERGY>
40.9402

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18261671592795450321
11206711 2 18265342719869787093
11471102 20 18411415111894956903
12138202 78 18408602591073738053
12654215 9 18335415768323201397
13571099 22 18343300353674703951
14250199 8 18410571812583990173
14508225 48 18194125110277451934
14648413 74 18190182467274453369
14911166 2 18410859853885311831
14993402 34 18130791143998935831
15219456 202 18261958578136087163
15477762 27 18343016696865299495
16945 1 18339655515282861626
17041 50 18335415742959631653
17134986 127 17903080271562968132
18186145 218 18261382348407517487
18410436 195 18272366434492096696
193761 8 17835808864841895442
20201158 50 18410012122088863691
20233049 118 18040428850358882109
20606313 2 18410289198934459327
20645477 70 18342454881136730783
20671657 53 18341334383844883855
21029758 11 18342739598407353592
21524375 3 17614278192277315529
21639500 275 18340764965823663037
22112679 90 17059237915506156961
221490 88 18266180711351015723
2334 1 17764031663169033010
23402539 116 18198618848317486662
23402655 69 18341323393550996821
25 1 18335984276154344269
2748010 2 18268434525213627810
3060560 45 18341884178456208039
3071541 12 18339368572797257577
3071541 158 18335143106624877916
58734987 36 18410288082258754071
6049 1 17896050978400022505
7364860 26 18342738571662412384
81228 2 17978240361133556824
84936 182 17915738876240940841

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.53
2.57
0.83
5.92
1.93
0.01
-0.93
1.6
-2.26
0.41
0.29
0.12
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.769

> <PUBCHEM_SHAPE_VOLUME>
151.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$