16450406
  -OEChem-06192423203D

 27 28  0     0  0  0  0  0  0999 V2000
    1.0667    3.9231    0.5909 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    1.2161    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -1.1310    0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    0.7479   -0.4675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -2.4390    0.3954 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622   -1.4291   -0.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -0.5727   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -0.4877    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -1.5859    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    0.8698    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -1.1952   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -2.7112    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    1.5198    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -0.5450   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768    1.5469   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268    0.8124   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    2.9603   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -1.4995   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    1.2175   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    1.4494    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -2.2507   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -3.7201    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    2.5702    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310   -1.0950   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877    1.3170   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.0017   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    3.3777   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  6 18  3  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16450406

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
24
39
40
41
16
43
22
14
27
7
42
5
2
37
15
38
17
21
34
9
33
36
19
23
32
20
31
25
8
12
28
11
10
26
44
45
35
4
3
18
6
30
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 0.57
16 -0.15
17 0.35
18 0.54
19 0.37
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.59
4 -0.49
5 -0.71
6 -0.56
7 -0.09
8 -0.02
9 0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 3 5 7 9 12 rings
6 8 10 11 13 14 16 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>
4

> <PUBCHEM_CONFORMER_ID>
00FB036600000001

> <PUBCHEM_MMFF94_ENERGY>
55.4599

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17835245541210241700
10967382 1 18410012091775834890
11680986 33 18262524826165897514
12173636 292 17473542933162982188
12403259 226 18334290972544856837
13132413 78 18267868267998323132
13140716 1 18338241474567756673
138480 1 18411136913841591216
14250199 8 18411699889849243895
15196674 1 18411138017441912303
15442244 35 18411700945941622140
15536298 74 18343017791786300878
16945 1 18122632909570484634
18186145 218 18408600349274707543
20671657 1 18338802315734693308
21029758 11 18410856517091140782
21267235 1 18340213998977028399
21524375 3 18264203797595709573
21639500 275 18337095848234845645
221490 88 18336554905599305971
2255824 54 18408606954596837566
22854114 111 18409452475165382707
2334 1 18410298033508029345
23402539 116 18270111293647997062
23558518 356 17683519911651508954
23559900 14 18341607157001425547
2748010 2 18190473846425143047
3071541 12 18410014381130664252
350125 39 18191319370771807883
352729 6 17760931040362906220
474 4 18335980951970924529
5262128 65 17773623587956416413
5939293 188 18410852153367470672
6333272 397 18336263565124531163
6438718 38 17052157932365146221
7364860 26 18412262852228657013
7832392 63 18268147548521058473
81228 2 17758693143706387944
84936 182 18270399520023049241
9709674 26 18337955721957047835
9981440 41 17691114255512824944

> <PUBCHEM_SHAPE_MULTIPOLES>
346.51
6.59
3.83
0.71
3.66
2.87
0.01
-0.24
0.58
-3.04
-0.46
-0.02
0.16
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.121

> <PUBCHEM_SHAPE_VOLUME>
193

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
