599269
  -OEChem-06192423163D

 29 30  0     0  0  0  0  0  0999 V2000
    2.5736    3.3429    0.6688 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    0.1941    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.9519   -0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -2.2376    0.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    0.4260   -0.5172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -0.7881   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    0.0350    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -2.8909    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -2.0385   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477    1.3348    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -0.2688   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -4.3495    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243    2.3306    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719    0.7270   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    0.8461   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363    2.0267    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    2.2621   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -2.3006   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    1.1349   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802    1.6126    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -1.2690   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -4.8566   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -4.7412    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -4.6119    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696    3.3368    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935    0.4911   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    2.8008    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    2.5325   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517    2.3765   -0.9084 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  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
599269

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.29
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 -0.15
15 0.57
16 -0.15
17 0.35
18 0.15
19 0.37
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
3 0.59
4 -0.71
5 -0.49
6 -0.09
7 -0.02
8 0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 5 donor
5 3 4 6 8 9 rings
6 7 10 11 13 14 16 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>
000924E500000001

> <PUBCHEM_MMFF94_ENERGY>
53.059

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122345683490081381
12173636 292 18266175213375814533
12553582 1 17330280472320883879
12788726 201 17684085065060634738
13140716 1 18411423925125832489
138480 1 17905890271058633036
14178000 15 17689993436372671925
14787075 74 18128254691570654445
14790565 3 18194974169773091105
15442244 35 17475233501146911411
16945 1 18411708672603637903
19591789 44 18195249038736503795
20510252 161 18124603230001689875
20671657 1 18195813963900010711
21041028 32 17040376617927977281
21524375 3 18342458140372985900
21665062 11 17619927058008925025
2255824 54 18194406593316952791
23419403 2 14354519892910732857
23557571 272 17766011871111118116
23559900 14 18194111924654188067
2748010 2 18263664968273938479
305870 269 18337110047122484214
3071541 12 18194406593243080254
3091708 16 9120069045412523770
3187 122 16826685991682981600
352729 6 18338238283528705950
4175511 71 17330564146341793183
474 4 18337674109578092681
5262128 65 17487357953031324148
526903 126 18270679908441501601
6138700 20 18123758543997236878
6333272 397 18410013247222439713
7364860 26 18123469380205503127
7832392 63 17764310535527619281
81228 2 17689457282783689338
84936 182 18342455894068693033
9981440 41 18408880750229928993

> <PUBCHEM_SHAPE_MULTIPOLES>
330.91
5.55
4.74
0.73
1.14
3.55
0
-5.35
-0.38
-2.21
0.92
-0.12
-0.17
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.267

> <PUBCHEM_SHAPE_VOLUME>
188.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
