16737473
  -OEChem-05132406343D

 34 34  0     0  0  0  0  0  0999 V2000
    2.7286    2.0507    0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -0.4848    0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   -2.3976    0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866    1.3282    0.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    1.1153    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.9591    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -0.0058    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   -0.3179    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -1.2829    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -1.4391    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    2.4948    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    0.1475    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    2.5100   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -1.8237    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -2.9849   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.2742    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    0.4249    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150   -0.5682   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -2.4577    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    2.6161    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    3.2768    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    2.6929   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    3.4148   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    2.7545   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    1.7545   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008   -1.7683    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269   -2.4006   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -2.3165    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -3.8316   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -3.3534   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -2.2679   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9301   -1.5805   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -0.4897   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866   -0.3600   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  3  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16737473

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.14
12 -0.07
13 0.28
14 0.28
15 0.28
16 -0.1
17 0.61
18 0.06
19 0.15
2 -0.36
3 -0.36
4 -0.57
5 -0.14
6 0.08
7 0.07
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00FF64C100000002

> <PUBCHEM_MMFF94_ENERGY>
69.9828

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410292523407944992
11471102 20 18335419071221857648
11578080 2 17057514031133812843
12236239 1 17917706882111345449
12507560 14 18342454803510398864
12715332 25 18273207586609994574
13140716 1 18337382851024539290
13836976 161 18412822474052000591
13862211 1 18337946784219912234
14178342 30 17908405193759975544
14251717 144 18411132529027602503
14790565 3 18339371781412472048
15099037 51 18410013213015844582
15196674 1 18410292545041017531
15442244 35 18339919419490517219
16945 1 18410018702300326146
18186145 218 18410290302878198077
19591789 44 18410570686970268575
20612939 158 18334576849768295293
20645477 70 18335138695888507203
20671657 1 18338796831066802313
21267235 1 18411987940542327291
21421861 104 17611189252272422843
21501502 16 18265891556851025318
21524375 3 18410570708513689827
21709351 56 18337102368227342109
221490 88 18263086664060457931
23184049 59 18409729547383903137
2334 1 18121781892282421210
23402539 116 18201710713500479007
23557571 272 14548743863328486235
23558518 356 17467346059769186568
23559900 14 18127421262137543916
25147074 1 18191572259010432402
2748010 2 18266745873254259810
29717793 49 18059850645923170861
3060560 45 18341048514984988159
335352 9 18410575055004762910
34934 24 18338514240099773090
350125 39 18337112259321428552
465052 167 18260554381106820715
5104073 3 18410577305799527385
633830 44 17967246512182281265
69090 78 18412257359065861619
7164475 11 17983284121644834423
7832392 63 18267302208752180532
8272917 22 18270407066823302909
9999458 23 18040436585727078238

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
8.41
2.96
0.82
7.83
0.34
-0.17
-0.72
-0.2
-1.82
-0.67
0.03
-0.04
-1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.541

> <PUBCHEM_SHAPE_VOLUME>
200.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$