2288312
  -OEChem-05132406193D

 31 32  0     0  0  0  0  0  0999 V2000
    1.6785    0.3418    2.6525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -1.3825   -0.5765 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.9929   -0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708   -0.0896   -0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    3.3575    0.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -0.5957   -0.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    1.5928   -0.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    1.2140   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.2229   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -1.9998   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    0.2645   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    1.6681    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399    2.1702    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.9237   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    0.2792    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.8392   -1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585   -2.7620    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -0.4309    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.1291   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -0.5060   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -3.7980    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -2.0941   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -2.3984   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    2.7184    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    2.2176    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    1.3269   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -2.4657    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252   -0.9274    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    0.0788   -2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -4.3182    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -4.1426    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 17 21  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2288312

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.44
11 0.69
12 -0.18
13 0.62
14 0.03
15 0.18
16 -0.15
17 -0.29
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 -0.3
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_CONFORMER_ID>
0022EAB800000001

> <PUBCHEM_MMFF94_ENERGY>
51.8125

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18060414711950825862
10616163 171 18410015433651392102
11582403 64 15756748611275383360
12236239 1 17967817102993532388
12363563 72 18198620141055124863
12553582 1 18336539512494227579
12714826 92 17988097659196957494
13140716 1 18269278026873581785
13538477 17 18260544549878869164
13583140 156 13686301274722825719
13911987 19 14924812025091166846
14022347 108 18410006667633222753
14115302 16 18261110794066938597
14251757 5 18334298677420858175
15042514 8 18410019853362188847
16752209 62 18263908987173150549
16945 1 18412261727269238661
17804303 29 18273211976135006312
19049666 15 17416968322675716384
19862831 5 17676486163864295908
20600515 1 18193531540906682441
20645476 183 17968093093101606285
20681677 155 18408603639129803592
21634736 98 18041846232838053228
23175994 123 16702303413005770320
23184049 29 18266733760892779009
23402539 116 18201430360058924197
23557571 272 18268136733730065144
23559900 14 18341327873065061044
238 59 15068886608013359106
2748010 2 18055062422738932693
3084891 72 18411695466133279191
3286 77 16702014305434461129
474 4 17532102768515106588
559249 180 18193275196337183598
568465 68 17346885550521429726
59755656 215 18270112414808054311
602551 16 18340762659594842000
633830 44 16443355286274960148
77492 1 17895195459348299268
81228 2 18272086106672827513
8809292 202 18411138069287637495
9709674 26 18269829968651600548

> <PUBCHEM_SHAPE_MULTIPOLES>
408.34
8.43
3.14
1.42
5.71
1.48
-0.84
3.41
2
-3.8
-0.65
1.27
0.03
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.624

> <PUBCHEM_SHAPE_VOLUME>
231

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$