9143135
  -OEChem-04252403003D

 31 33  0     0  0  0  0  0  0999 V2000
    5.2901    2.7010    0.0341 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.3687    2.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -0.3040   -2.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935   -2.4650   -0.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.1458   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -0.4110   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -0.6681   -0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626   -0.0163    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611    0.0026   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -0.2877    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.2556   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    0.1972    1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    0.2363   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    0.2166    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    0.3303    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    0.4353    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8864    0.4548   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -1.0980   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    1.4067    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688   -1.2370   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    1.3059    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0296   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342   -1.6409   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    0.1829    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101    0.2519   -2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    1.3153    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8186    0.6087    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8160    0.6430   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -1.9927   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    2.3802    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -3.1545   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  3  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9143135

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
12
9
11
7
5
8
4
10
3
2

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 donor
5 6 8 9 10 11 rings
6 14 18 19 20 21 22 rings
6 8 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
008B835F00000001

> <PUBCHEM_MMFF94_ENERGY>
59.0254

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17023463165892954212
10595046 47 18273212027822008149
10912923 1 17846497041102173847
11089746 13 17704071815626185192
11315181 36 17060055977541864642
12107183 9 17482002128828978002
12236239 1 17703789214861458631
12403259 415 17749104474282747333
12616971 3 18201712964495644630
12730499 353 18113902663198469434
13167372 99 18200317615230896041
13533116 47 17560802078962132326
14386348 63 17749111088780315818
15183329 4 17703792522113195589
17844677 252 18335140856062190388
19489759 90 16443064998210006513
200 152 18130785638124727091
20511986 3 17703777129208694160
20612939 158 18341896307818092548
20645477 56 17821443586215442735
20645477 70 18337107874433853182
21033648 29 17967799561993934173
21033650 10 16199056979389907376
21792961 116 17895196550950292686
22122407 14 18270978902732589121
22849339 104 15840989013118061573
2297311 6 16370730296538902207
23081809 10 17703789219583563873
23175994 123 18113903753972644989
23402539 116 15554442986059452553
23536379 177 18342737399658196643
23557571 272 17022901225177096604
23559900 14 16878225264638696514
2838139 119 18197495126603108873
29717793 49 17418382389587607684
300161 21 17704067413184206824
3004659 81 16916795041909230862
345986 75 18057596569671375986
34797466 226 16805621252140006702
3545911 37 17967253100282272656
4073 2 18114748247210816794
5104073 3 18337383972116466402
542803 24 17775005699673438028
59755656 215 17168142300037893034
67856867 119 16844997026666960216

> <PUBCHEM_SHAPE_MULTIPOLES>
421.18
15.71
1.57
1.4
2.02
0.3
0
3.13
0.01
3.92
0
-2.35
-0.09
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.796

> <PUBCHEM_SHAPE_VOLUME>
228.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$