71482
  -OEChem-04262407173D

 29 30  0     0  0  0  0  0  0999 V2000
    5.3412    2.3402    0.3973 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -0.4138    0.7218 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -0.0521   -0.0301 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -2.0620    0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    0.3534    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    1.2823   -0.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -3.3271   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051   -1.2579   -0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -1.0094   -0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    1.2884   -0.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -0.0337   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -0.7443   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -0.6976    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -2.2298   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789    0.0012    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    1.3804    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    1.9677   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9378    0.6923    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863    2.5219   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    0.0988   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -1.6297   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -0.5068    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    3.0392   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4669    0.8516    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209   -0.1224    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799    1.6110    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    2.6758    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    3.3249   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    2.5506   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71482

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.62
11 0.43
12 0.53
13 0.08
14 0.78
15 -0.15
16 0.18
17 0.16
18 0.28
19 0.28
2 -0.48
22 0.15
23 0.15
3 1.49
4 -0.23
5 -0.55
6 -0.55
7 -0.57
8 -0.7
9 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 acceptor
1 7 acceptor
1 8 acceptor
5 4 9 11 13 14 rings
6 10 11 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001173A00000001

> <PUBCHEM_MMFF94_ENERGY>
35.5666

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834960772342677558
12236239 1 17989487437225076031
12403259 415 18260267412961637013
12633257 1 17023186092719359497
14123255 52 18339356474343564764
14341114 176 18261398832006904289
14790565 3 18263084465412138652
15188451 53 15575281020913313353
15475509 35 16588293935777887026
18186145 218 18272092664681524687
20157964 124 18339080394241234877
21065199 12 18188494575624633705
21524375 3 18199468934003718478
21652331 79 18409730651713114389
23402539 116 15267339609104470344
23402655 69 18059856207415078510
23559900 14 18122336887386932035
293599 30 18338518655416207364
474 4 18411142450043470811
5104073 3 18188209780490751305
633830 44 18273498970049747342
7808743 9 18121778598206438288
7970288 3 8646227916933247704
8272917 22 18341619174288654495

> <PUBCHEM_SHAPE_MULTIPOLES>
361.27
11.47
2.87
0.88
7.93
0.8
0.06
-7.32
2.51
-1.78
-0.21
0.76
-0.11
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.294

> <PUBCHEM_SHAPE_VOLUME>
219.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$