16779
  -OEChem-04262415573D

 28 29  0     0  0  0  0  0  0999 V2000
   -1.7308    2.6277   -0.8268 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733   -2.7055    0.7739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938    2.0838   -1.6080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1377   -1.1337   -2.2516 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    1.2395    2.5540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -1.9644    1.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481   -1.0948   -2.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    0.9146    1.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -0.0798   -0.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    0.1771    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.0418   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    0.3813    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -1.0165    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    1.1477   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -0.5537   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.5122    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -1.2394    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562    0.9245   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809   -0.2690   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163   -0.5102   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    0.5557    1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    0.0445    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515   -0.4718   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    0.9253    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202   -0.4449   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    0.0791    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -1.6812    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -1.4341   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16779

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.09
11 0.12
12 0.54
13 0.08
14 0.18
15 0.08
16 -0.15
17 0.18
18 0.18
19 -0.15
2 -0.18
20 0.18
21 0.18
22 -0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.45
28 0.45
3 -0.18
4 -0.18
5 -0.18
6 -0.53
7 -0.53
8 -0.57
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 6 donor
1 7 donor
1 8 acceptor
1 9 donor
6 10 13 14 17 18 19 rings
6 11 15 16 20 21 22 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
19

> <PUBCHEM_CONFORMER_ID>
0000418B00000001

> <PUBCHEM_MMFF94_ENERGY>
67.7601

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 16950559987035220017
10366900 7 18201728301829204814
10912923 1 16515401876079154736
11089746 13 16877951564016547988
11796584 16 18263082128807335618
12236239 1 16515397465669974657
12390115 104 18192714450177258357
12403259 415 18272373083243681138
12616971 3 15864343614938731665
12788726 201 16589733354647739603
13544653 18 17632302271648129945
13583140 156 18341879771946102594
13760787 5 16415478259389186768
13911987 19 17273119418536170144
14294032 229 17750233622256206157
14386348 63 18273500082635979119
14910302 57 18261951839047901126
15375358 24 18201994434671011584
15961568 22 18115588291929084308
16752209 62 17967816080353622259
17349148 13 16877657967871929562
17818456 19 17461137878053847104
17870717 6 18338527365113907879
18186145 218 18341898458879179401
19433438 15 16805318868871757685
200 152 16630525102909650245
20511986 3 16588295120909317468
20600515 1 18260534632873950541
20645477 70 17489301967462742620
20871999 31 18113903771236513855
21033648 29 18201430381185568232
21033650 10 17968672514054420456
21065201 7 18334575728797518762
21728266 224 17822836671848414643
22393880 68 18410577245238026502
23175994 123 17988926686796291377
23402539 116 18114450215345844941
23557571 272 18409731767956185933
23559900 14 18338237059758153134
2838139 119 14419232363572112527
341906 21 18114176428408242268
34797466 226 18410298050909756796
474 4 15337402788118717490
5104073 3 17418103070510705626
5283173 99 18341325587762911369
573450 72 17603575335686223065
59755656 520 18196104248577572497

> <PUBCHEM_SHAPE_MULTIPOLES>
439.51
12.11
2.19
2.05
3.57
0.01
0.05
0.89
2.11
-4.56
0.11
4.03
-0.05
2.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.491

> <PUBCHEM_SHAPE_VOLUME>
256.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$