166562
  -OEChem-04242423503D

 33 35  0     1  0  0  0  0  0999 V2000
   -5.4720    0.0830    0.0921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.8616   -0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -0.5879   -0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    0.4720   -0.3144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3292   -0.7185    0.2975 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6501   -2.0364   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    1.7940    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    0.3649   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -2.0836    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.8518    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    1.6700    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.6278    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    1.4677   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -1.7141   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -0.9215    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    1.3828   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    0.1899   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    0.4613   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -0.6439    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -2.8965    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -2.1378   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    2.2120    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    2.5358   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -2.1875    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -2.9736    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.3961    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    2.6410    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    2.4097   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -1.4444   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -2.0229   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -2.5367    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -1.8584    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586    2.2573   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166562

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.14
11 0.06
12 0.57
13 -0.15
14 0.3
15 -0.15
16 -0.15
17 0.18
2 -0.57
28 0.15
3 -0.66
32 0.15
33 0.15
4 0.14
5 0.3
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
6 3 4 5 7 11 12 rings
6 4 5 6 8 9 10 rings
6 8 10 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00028AA200000001

> <PUBCHEM_MMFF94_ENERGY>
45.0833

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410006632883250005
10967382 1 18410009939981375864
11132069 177 18335417989137791569
11471102 20 18413106147566474895
11578080 2 16628260280724034427
12011746 2 18408605867948824500
12236239 1 16988846081420765665
12403259 226 18336540508657699357
12403259 415 18334010558509763277
13140716 1 18192145121204956857
13221675 6 18408884035974894163
13380535 76 18409165532384353763
14866123 147 16903567676129277234
15196674 1 18409729517582941069
15219456 202 18411699876468365687
15536298 74 18342174453577853327
15775835 57 18410293626871531691
15848702 151 17774449261048927303
16945 1 18265329697687259414
17804303 29 18336551525227552175
18186145 218 18339923718789476477
19591789 44 18337390435536136243
200 152 17989201551976231349
20510252 161 18411981326018657881
20645477 70 18201158754489895662
21249577 43 18409449193351458641
21267235 1 18339088089931572990
21501502 16 18194398033599761780
21524375 3 18409446990176043931
221357 26 18343302522517228525
22854114 59 18410293614456206289
2334 1 18409725153806452056
23402539 116 18338227267327683303
23402655 69 18342731889215415933
23559900 14 18411983551249092782
25 1 18411696560769443906
2748010 2 18408882944863147612
2871803 45 18334851685062819071
3323516 105 18411984619936411175
335352 9 18266458706934244366
495365 180 17632284727207665200
5104073 3 18337110068913845673
53812653 166 18410290315530900408
69090 78 18342734148225801679
7364860 26 18341048497683844854
81228 2 17688010325502550747
8809292 202 18334018293371212963
9709674 26 18338801216207416526

> <PUBCHEM_SHAPE_MULTIPOLES>
340.87
8.27
2.13
0.74
3.66
0.4
0.01
-1.21
-0.28
-0.91
0.08
-0.1
-0.02
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.115

> <PUBCHEM_SHAPE_VOLUME>
191.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$