5488650
  -OEChem-09042105493D

 35 38  0     0  0  0  0  0  0999 V2000
    0.1866    1.5327    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -1.7947   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -2.4952   -0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    1.6122   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -3.0591   -0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421    0.7488    0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -0.7151   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -0.4032   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    0.4870   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.9899   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    0.6624    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -1.1293   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332   -0.5262   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -1.9498   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345    1.7101    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -0.4290   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    0.9647   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    1.8829    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.5174   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    1.9017    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8809    0.7092    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -3.2170    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    3.0343    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    2.7882    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255   -0.9802   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    2.8195    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859   -1.4447   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623    2.8581    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -4.2785    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -2.8907    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -3.0878    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    3.3670    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011    3.4840   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191    3.3827    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5294    1.6758    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5488650

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.28
10 0.14
11 0.05
12 0.08
13 0.08
14 0.81
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.23
20 -0.15
21 0.08
22 0.28
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.36
35 0.45
4 -0.36
5 -0.57
6 -0.53
7 -0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 7 8 9 10 rings
6 11 13 18 19 20 21 rings
6 2 7 9 11 13 14 rings
6 8 10 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0053C00A00000001

> <PUBCHEM_MMFF94_ENERGY>
81.877

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.904

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834395614533343102
10493431 412 18337953510206847180
10616163 171 18339363096740264022
10967382 1 18411138008957576734
11578080 2 16628541742984518355
12107183 9 17691972557566673305
12390115 104 18198924641214436952
12403259 226 17901383398787613052
12403259 415 18187927214771695269
12403260 363 18196645203697190801
12644460 14 18261958449044585906
12730499 353 18408613564540709954
12788726 201 17489034764198724809
13140716 1 18337393716901427323
138480 1 17978510832594517454
14178342 30 18195228143562405354
14790565 3 18341620265632542289
15196674 1 18411700997629078695
15442244 35 18194964045680281330
15475509 35 16588867854402601026
15536298 74 18341895151717476934
15927050 60 18410575123730352070
16945 1 18267862972240265526
17492 89 18411982430005140007
1813 80 16950288377345363061
19591789 44 18266177223625905759
20645477 70 18342177709063012630
21267235 1 18339651022710425894
21421861 104 18042393665264668778
21859007 373 17316177169535988605
23366157 5 18114182987065948242
23402539 116 18271802471227158493
23558518 356 17685490249331421120
23559900 14 18200876180513116958
239999 70 18272657809938117606
25147074 1 18269820017028279294
335352 9 18411702072035541374
33824 294 18408886213634050634
34934 24 18341047505714873302
350125 39 18337391526879458892
3545911 37 18410577292371649901
4073 2 18187653531065801363
474 4 18041001790728325044
495365 180 17346586500469952674
5104073 3 18336272224169075209
59554788 62 17894900850028957446
633830 44 18201158737404569373
7364860 26 18340206298195495262
7808743 9 18267300031441541248
8272917 22 18341335496056862270
9709674 26 18412269445024964743
9981440 41 18263641947560235098

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
10.56
3.25
0.65
5.22
1.41
0.04
-6.59
0.39
-3.27
0.32
-0.12
0.14
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
992.125

> <PUBCHEM_SHAPE_VOLUME>
232.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$