5396185
  -OEChem-05032420513D

 31 33  0     0  0  0  0  0  0999 V2000
   -1.4983   -2.3254   -0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    2.3199   -0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    0.0091    2.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175    0.0005   -0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -0.0034   -0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -0.0055   -0.7663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -0.6969   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    0.6970   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -1.1600   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    1.1555   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -1.4240    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470    1.4280    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -0.0007    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -0.0006    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227   -0.7013    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212    0.7093    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    0.0048    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519   -0.0059   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    0.0051    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -0.0056   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013    0.0002   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   -2.5076    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    2.5116    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743    0.0008   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -0.0150    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515   -1.2324    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4489    1.2435    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -0.0107   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769    0.0090    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103   -0.0097   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    0.6148    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5396185

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
15
12
13
9
4
5
14
16
2
3
7
11
6
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.54
11 -0.15
12 -0.15
13 -0.05
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.14
2 -0.57
20 -0.14
21 0.54
22 0.15
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
4 -0.57
5 -0.1
6 -0.52
7 0.09
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12

> <PUBCHEM_CONFORMER_ID>
005256D900000001

> <PUBCHEM_MMFF94_ENERGY>
64.0497

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.691

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 15791727520849759829
11089746 13 12895351097313985522
11315181 36 18186805802540985853
12166972 35 12607402195996852178
12236239 1 17676489440708116948
12390115 104 18057615265680306937
12403259 415 17918268744778904977
12596602 18 17749394792549803448
12788726 201 18113897117984584673
13402501 40 17918277545477916406
13533116 47 17095517371021759928
14341114 328 17748826302225681731
14386348 63 17775569745223230638
14849402 71 17823419469848816684
15042514 8 18196373835153860127
17844677 252 18202569492179899824
1813 80 16877949295414375414
19489759 90 18343302565909746643
19784866 170 18412265008787562295
200 152 16081083779454241413
20645477 56 17775281664444361581
20645477 70 14707195596878536184
21033648 29 17346586444250633073
21065198 48 17458901539900744824
21267235 1 18334866051733867671
21792961 116 17417542333082145572
221357 26 16415481510911642800
2297311 6 18341620308360298964
23175994 123 17060341833606945593
23366157 5 17753614847564849341
23402539 116 18343017809425099999
23557571 272 18272097062659587668
23559900 14 18131914866604921660
2838139 119 15051461449495313553
300161 21 17603862303973610301
34797466 226 18129677395409220332
351380 3 17894347791269141251
3545911 37 17846781805849773062
474 4 16879644897538267828
5104073 3 18269284461030250603
542803 24 17894912931887862086
57724786 102 16630243718232956776
59755656 215 18059582356200958686
602551 16 18341045319761473714

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
14.19
1.44
1.24
5.71
0
-0.5
-0.01
-1.01
-2.16
0.18
1.85
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.911

> <PUBCHEM_SHAPE_VOLUME>
212.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$