19581348
  -OEChem-06192423203D

 26 27  0     0  0  0  0  0  0999 V2000
    5.6677   -0.6148    1.0362 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -2.5457   -0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    1.5073    0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -1.4605   -0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -0.7277    0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    0.8324   -0.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -0.2912   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    0.9220    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -1.3604   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    0.6459    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.3635   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.8449   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289    2.1268    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    2.0780   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199   -1.4291    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   -0.2770   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.1126   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -1.3435   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    3.0747    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    3.0116   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600   -1.5960   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -0.8259    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -2.3968    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    1.7512   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    1.1939   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846   -0.2824   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19581348

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 0.54
11 -0.15
12 0.12
13 -0.15
14 -0.15
15 0.3
16 0.57
17 0.35
18 0.15
19 0.15
2 -0.57
20 0.15
24 0.37
3 -0.57
4 -0.57
5 -0.42
6 -0.55
7 0.09
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 5 7 8 9 10 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
012AC9A400000001

> <PUBCHEM_MMFF94_ENERGY>
42.8932

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334855030357247234
10465860 250 18342454842186508976
10616163 171 18411705400224128630
10967382 1 18267306628194471837
11132069 177 18341334409672579860
12032990 46 18410298051051843429
12236239 1 17894631440348460648
13140716 1 18339929328011665985
13214271 11 18272649030523817533
13288520 33 18412266142184012430
13690532 89 18410013277608821287
13862211 1 18410853304471836823
14252887 29 17775015578710181350
15196674 1 18410858733236334174
15375358 24 18202002105878299718
15536298 74 18270401714904227128
16945 1 18123191470558030789
17804303 29 18342178885878880632
1813 80 17530688684649231702
18186145 218 12179846100198197340
19141452 34 18130509729457780823
200 152 18333729130750870596
20510252 161 18057323881807739160
21029758 27 18188501271346786029
21267235 1 18337964470657567846
2297311 6 18272382953653618540
23366157 5 17971190580672102628
23402539 116 18342733009906338245
23463225 33 18410580595143153620
23557571 272 18201733833831432724
23559900 14 18342741772283096222
2748010 2 18267300022624720741
335352 9 18410856594901634383
34934 24 18337386045978891226
4214541 1 18410575076342371076
5104073 3 18411141371954179448
559249 180 18187920638870653802
573450 72 18188482489602435440
67856867 119 18188491397803002884
7364860 26 18125160686861329104
8809292 202 18262522622800136994
9709674 26 18341339928795707038

> <PUBCHEM_SHAPE_MULTIPOLES>
324.15
9.5
2.12
0.69
9.82
0.06
0.07
-3.17
1.5
-1.56
0
0.48
-0.04
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.163

> <PUBCHEM_SHAPE_VOLUME>
181.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
