11717831
  -OEChem-04262421443D

 44 46  0     0  0  0  0  0  0999 V2000
   -3.8596   -1.5166    0.5210 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142    0.2232   -0.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8623   -2.3490    0.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.0666    0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073    3.4160    0.1486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -2.7142    0.2596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    4.1791   -0.2150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9014   -2.2901   -1.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137   -1.1310    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -2.2128   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250   -2.5452    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002   -0.4055    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    0.3579   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    0.5001    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    0.3549   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    0.6364   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.6392    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    0.4942   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    0.7818    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -0.3404    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    2.0479    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -0.1465    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    2.1349    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -1.6561    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    3.2287   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3485   -0.8574   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398   -1.8962   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712   -0.4852    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883   -2.4704   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4325   -2.3275   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -3.0309    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1442   -2.8807    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    0.3593    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -1.1291    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.5386    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094    0.2443   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    0.7559    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    0.4899   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    4.1455   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    3.4352    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -0.5827   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114    0.0315    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397   -1.9088   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6340   -2.9872   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 27  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  2  0  0  0  0
  5 23  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 24  3  0  0  0  0
  7 25  3  0  0  0  0
  8 27  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11717831

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
90
47
75
9
85
105
116
17
77
55
33
36
35
21
46
29
70
88
45
78
18
113
63
73
109
14
39
19
68
86
71
66
54
80
15
87
62
28
24
91
98
106
34
61
83
58
89
27
6
74
7
20
59
60
84
42
30
112
25
76
2
56
108
8
3
12
52
67
100
107
26
53
5
32
94
13
79
81
114
97
10
115
99
96
48
69
65
51
16
101
103
57
4
41
117
110
93
40
92
22
31
50
111
72
37
64
82
43
11
95
38
44
102
104
49
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.33
10 -0.2
11 -0.2
12 0.38
13 0.08
14 -0.15
15 -0.15
17 -0.15
18 -0.15
2 -0.36
20 0.07
21 0.07
22 0.41
23 0.41
24 0.48
25 0.48
26 0.29
27 0.57
28 0.1
29 0.1
3 -0.57
30 0.1
31 0.1
32 0.1
35 0.15
36 0.15
37 0.15
38 0.15
39 0.4
4 -0.62
40 0.4
43 0.37
44 0.37
5 -0.9
6 -0.56
7 -0.56
8 -0.8
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
3 4 5 23 cation
6 13 14 15 16 17 18 rings
6 4 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
00B2CCC700000001

> <PUBCHEM_MMFF94_ENERGY>
89.5937

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410293648964001457
12166972 35 17967252030777628165
12236239 1 17821732727925320804
12645989 146 18341333365916834638
12741549 16 17561362876846769728
12760667 363 18409451397208024795
12895836 83 9511458913949113247
13140716 1 18338810026050686273
13533116 47 18410011083133695110
13782708 43 18059855052148159406
13862211 1 18411702123258832199
14068700 675 18272090539163485961
14294032 229 17970622988207441365
14347332 77 18335981961641764306
15042514 8 18410013208710275800
15188451 53 18408037403932771006
15927050 60 17978229362001723995
16087824 20 18337953361012672261
20028762 73 18129944610899550111
21267235 1 18408326600638278787
21792961 116 18187078456757657423
22224240 67 10447936079236042047
23402539 116 18339921524425568596
23522609 53 18053417449864443825
23559900 14 18192710266319332473
3004659 81 17822288015635922202
3383291 50 18407757053948206234
3633792 109 17385722508743272430
5104073 3 15553623793756580354
5265222 85 18342185475561447630
5718773 13 18413386548786050598
59755656 215 18334292063293223698
6138700 20 18408885139977103427

> <PUBCHEM_SHAPE_MULTIPOLES>
522.85
17.2
3.77
1.01
7.6
2.48
-0.19
-19.88
-0.92
-2.9
-0.08
0.25
-0.2
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1108.768

> <PUBCHEM_SHAPE_VOLUME>
293.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$