5372195
  -OEChem-09042104003D

 37 37  0     0  0  0  0  0  0999 V2000
    4.1786    0.3498   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -1.1732   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855   -0.7325    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -0.0266    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    0.6429   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    1.6802    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    1.2571    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.6214   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -2.4001    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -0.4096    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    2.4264    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    0.2749   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    1.5850   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -0.2724    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -1.5806    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.7118    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -1.4616   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    0.9080   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    0.6462   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    1.9175    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    2.6021   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -2.3847   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -2.0561   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -0.7847   -2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -2.1073    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -2.9404    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092   -3.1236    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -1.3382    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    3.1331   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    2.1604    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    3.0096    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    2.4294   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.7696   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    1.5278   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -1.5051    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -2.3938    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975   -1.8085    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5372195

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 0.14
12 -0.12
13 0.14
14 0.49
15 0.06
2 0.14
28 0.15
4 -0.14
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0051F92300000001

> <PUBCHEM_MMFF94_ENERGY>
48.3951

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340476782055398887
10130415 120 18411702114251848105
11680986 33 18125434465541176921
12932764 1 18059856216147574274
13024252 1 18040154037314381683
13083527 12 16622882612301922974
13380535 76 18340769226104393935
14115302 16 18115030821830601511
14144814 61 18335140864947166594
14993402 34 18261955145956298044
15442244 35 18263643966279090634
15669948 3 18343861126037514878
15775835 57 18113903714811303149
15852999 172 16702303433931935710
16945 1 18335715905175581673
18511873 20 18335417945992933325
18619055 16 18408886264867839484
20510252 161 18201160944743777640
20645476 183 18187097156000512719
20871998 184 18202569462093555343
21267235 1 18336838523827851418
21501502 16 18196937884059207173
21524375 3 18053661378552829601
22802520 49 18122625217537245785
232386 152 18341335577861642580
2334 1 18124315162297814880
23402539 116 18058999593278362645
23419403 2 16540091486958984976
23463225 33 18336547118812704398
23552423 10 18118123795104963748
23557571 272 18131359630782275944
23559900 14 18271802398724196384
2748010 2 17836078245285282297
3312278 4 18335708286024996002
34934 24 18411412934404657568
4175511 318 18335699416711821277
53812654 25 18343012281343312072
69090 78 18272644619666081951
7364860 26 18126564750419984384
74978 22 18259987106236954182
81228 2 18129395820936118056
8809292 202 18336550524547755507
90525 40 18341898471737908862
9709674 26 18341618096674057862

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.81
2.41
1
4.15
0.09
-0.21
-0.65
-0.32
-0.75
0.37
-0.09
-0.22
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.131

> <PUBCHEM_SHAPE_VOLUME>
178.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$