3081444
  -OEChem-06042102433D

 28 28  0     1  0  0  0  0  0999 V2000
    3.6025   -0.1960   -0.0079 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -1.2138    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    2.3297   -0.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    1.3316    0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -1.4421   -0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -0.4247   -0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -0.0072    1.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    1.2980   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -1.2509   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    1.0698    0.1605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7756    0.5476   -0.1716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2969    0.0916   -0.3213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9357   -0.9043    0.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7755   -1.7554   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    0.5260    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    1.2308    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    0.0196   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866    0.6538   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -0.9410    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -2.7722    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -1.8540   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.5596    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    1.5137   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    2.1963   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263    0.9640    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -2.3581    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    0.0786    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963    1.6442   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3081444

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
15
30
11
16
27
32
21
5
12
3
28
31
6
20
7
14
19
8
24
4
13
29
2
9
17
22
26
23
10
25
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.51
10 0.28
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.5
28 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.55
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
6 2 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
002F04E400000001

> <PUBCHEM_MMFF94_ENERGY>
0.0708

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.943

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18413105043828562113
12032990 46 18337957886794397971
12932764 1 17385718080790245444
13296908 3 18272370875815263254
14144814 61 18333167267408363922
14325111 11 18410857655030607868
15196674 1 18411140242277202220
15219456 202 17988933223251134727
15669948 3 18338795723155033718
17804303 29 18413674603810400956
17834074 16 18343025445777043542
18186145 218 17530964700564246526
1986462 14 18412829066346673918
20281475 54 18341613741339362014
20510252 161 18343022185532687257
20871998 184 18272653458846083351
23402539 116 18272363201057027735
23557571 272 18201451288817067135
23559900 14 18342739581670472598
43471831 8 18261386702861628803
474 4 17024319737164562732
5104073 3 18411420618032397280
5374978 207 18336822091314372256
6333449 129 18341891879326794375
7364860 26 18124034795628843092
77779 3 18411705387380859476
9709674 26 18411427193691331854

> <PUBCHEM_SHAPE_MULTIPOLES>
265.59
8.27
1.79
0.81
5.66
0.28
0.2
-1.28
0.22
-1.16
-0.22
0.55
0.03
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.261

> <PUBCHEM_SHAPE_VOLUME>
161.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
