17717
  -OEChem-04252416423D

 30 30  0     0  0  0  0  0  0999 V2000
    1.5713   -0.2779    0.6493 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -0.3952   -0.0799 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -1.3696   -0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756   -0.3544    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    0.9476   -0.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -0.3963    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -1.6353   -0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    2.0614    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -0.2223   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -0.1376   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    1.0287   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    1.0195    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980   -0.3097    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444   -1.3921    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678   -0.3694    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    2.2182   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7624   -0.4157   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    0.6439   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -1.1125   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    1.9872   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -2.4085    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    0.5430    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246   -1.2440    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043   -0.4235    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    2.1916    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.5376   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    2.9369   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713   -1.2981   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477    0.4960   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7994   -0.4647   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  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
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17717

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
31
52
62
59
16
56
33
12
34
32
40
61
51
50
8
25
36
58
67
55
15
37
53
54
30
9
14
20
24
4
60
42
44
49
35
57
13
18
21
5
46
23
11
38
2
28
29
6
39
63
43
45
41
10
47
48
66
3
7
27
26
17
65
64
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.48
10 -0.06
11 -0.14
12 0.54
13 0.09
14 -0.07
15 0.28
16 0.28
17 0.28
2 1.49
20 0.15
21 0.15
3 -0.15
4 -0.55
5 -0.55
6 -0.36
7 -0.7
8 -0.57
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 3 10 11 12 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
0000453500000001

> <PUBCHEM_MMFF94_ENERGY>
30.3652

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17758954822883413384
12236239 1 17821447971545889367
12507560 40 18130224857108938158
13533116 47 17458617896108053018
13675066 3 18131628963796497214
15242439 84 11097858484202985594
17834072 33 18410011074095504207
18186145 218 17894630353400020582
19050596 39 18335982047345905462
200 152 15140959547753144403
20645477 56 17988636402419364210
20645477 70 16200159751156453966
21652331 79 18409732901790810765
23402539 116 18341606032548234335
23557571 272 18130523949904483676
23559900 14 18410577326662387724
3545911 37 18131633374817691406
4214541 1 18409730638321641364
474 4 17604439633857710932
5104073 3 18335708281387183472
5374978 207 18408041831632473068
54446538 1 18408884040349132296
77779 3 18410860962234462646

> <PUBCHEM_SHAPE_MULTIPOLES>
322.34
13.27
1.67
0.93
3.26
0.75
0.02
-0.57
2
0.38
-0.14
0.68
-0.09
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.22

> <PUBCHEM_SHAPE_VOLUME>
200.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$