43553237
  -OEChem-04232415443D

 29 30  0     1  0  0  0  0  0999 V2000
   -4.1652   -2.9471   -0.2594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    2.6953   -0.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723   -0.1309   -1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -0.2310    0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239    2.1893    0.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345   -1.2868    0.8646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    0.4245   -0.5326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4681   -0.0276   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    1.0520    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    1.9138   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -0.1214   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -1.2732   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    0.9419    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943   -0.7873    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -1.4120   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497   -0.3141    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982   -0.6853    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    0.3336   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -1.2226    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -0.6018   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    0.9257   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585    3.0938    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -2.1136   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1320    1.7897    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -0.3168    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -1.8503    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018   -0.4325    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -1.7396    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -1.2953    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43553237

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
95
73
94
22
14
93
48
105
86
17
101
6
98
87
19
78
102
74
7
41
85
61
104
28
72
99
13
97
24
92
21
30
103
75
35
66
29
36
76
69
3
37
10
34
71
100
91
4
33
106
5
43
2
62
52
64
53
45
38
9
44
8
58
89
67
68
60
42
39
80
51
96
50
82
18
55
46
70
23
20
90
79
25
54
77
88
83
81
40
49
57
84
27
32
63
26
65
56
15
59
16
11
12
47
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.57
11 0.27
12 -0.15
13 -0.15
14 0.06
15 0.18
16 -0.15
17 0.57
19 0.36
2 -0.57
22 0.37
23 0.15
24 0.15
27 0.15
28 0.37
29 0.37
3 -0.57
4 -0.9
5 -0.55
6 -0.8
7 0.47
8 -0.14
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 6 donor
5 5 7 8 9 10 rings
6 8 9 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
029891D500000001

> <PUBCHEM_MMFF94_ENERGY>
35.736

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.685

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412263913223294358
11045515 52 17821726118039471612
11046707 91 18410571794892359411
12236239 1 17894917303911400830
12553582 1 18335128804616033867
13140716 1 18270969045998337385
13167823 11 18188207590305408226
13214271 11 18201152170193884205
13288520 33 18410856555366135742
13740256 8 18337674221115392970
14178342 30 17987536869802262739
15196674 1 18339361967110929129
15209289 33 18260551129853371003
15375462 189 18186237312079661986
15415430 10 18410853295644324015
15536298 74 18270399511512177312
16945 1 18270133340004764413
17804303 29 18273496784037759953
1813 80 17822587022642619014
18186145 218 12901552350930435791
200 152 17458064837685502546
20281475 54 18335420205077172332
21029758 27 18333739021870987109
21267235 1 18410302432003160755
21452121 71 18335145348740172605
21501502 16 18268719492515877149
21650355 55 18413387618607141825
22950370 63 18409733962990253890
2297311 6 18200887192677031460
23366157 5 18044095884984111012
23402539 116 18410005524924151542
23557571 272 17987249841417001620
23559900 14 18340758342783899065
23622692 118 18199462345998770151
25147074 1 18268446787851932901
2838139 119 13829297057346296867
335352 9 18411418428337580095
34934 24 18263077713432528185
5104073 3 18271812379621557425
5486654 36 18188781655623674915
573450 72 18262794069465821154
76465 3 18268427009416823615
7970288 3 18338229478756942338

> <PUBCHEM_SHAPE_MULTIPOLES>
325.04
10.31
2.5
0.78
12.67
0.24
-0.01
-7.17
1.03
-2.2
-0.07
0.35
-0.08
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.404

> <PUBCHEM_SHAPE_VOLUME>
185.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$