5716011
  -OEChem-09192616153D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.7523    1.1847    0.0283 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9525    1.0492    0.7975 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    2.2674    0.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -2.2637    0.8169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    0.2635   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    0.8753   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -1.0361   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108    0.4019    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    0.2342    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -0.1556   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    1.0650    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -1.2785   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605   -0.6784   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8143    0.0250    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436   -1.0157   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9529   -0.1575    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5662    0.5864   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4522   -0.4753    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -0.0910   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9559    0.6476   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8420   -0.4141    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5937    0.1474    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906   -0.0375   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -1.1442    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    1.9410   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561   -1.7919   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -2.2303   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397   -1.2157   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965   -1.8422   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0111   -0.1805    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0836    0.9805   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8801   -0.9158    1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5414    1.0847   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3389   -0.8035    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6758    0.1950    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 24  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 23  3  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5716011

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 0.06
11 0.64
12 -0.15
13 -0.15
14 0.07
15 -0.15
16 -0.11
17 -0.15
18 -0.15
19 -0.02
2 -0.08
20 -0.15
21 -0.15
22 -0.15
23 -0.07
24 0.49
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.56
5 -0.01
6 -0.11
7 -0.15
8 -0.05
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
5 1 5 7 10 12 rings
5 2 8 13 15 16 rings
6 14 17 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0057382B00000003

> <PUBCHEM_MMFF94_ENERGY>
48.7816

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18114179769760903641
10050765 1 17912652306524919493
10299344 5 17132114636816071559
10319688 140 18198906903511928782
11135609 127 16486680490223037640
11135926 11 18201997716902063999
11315181 36 16845573137344187479
12089408 11 16773797000443724517
13533116 47 18261387798046374531
13885169 127 17385721375209723949
14123256 10 18413670201669415093
14150022 121 17168136798617531669
14170010 4 18411981369421641020
14251764 18 17203612587956941160
14251764 46 18411419509614329412
14933364 13 18260829298158768629
15131766 46 17098919444798374580
15183329 4 18272929410737333635
15301273 46 18040151812051726733
15419008 47 18113892763067562661
15461852 350 17132108066439236143
15840311 113 18336828688047152684
15849732 13 18334013899804019495
16120349 18 17561075939188427432
18335252 114 18130781274338260080
20771845 171 15864359000709539666
21095086 128 15791728599044812450
21150785 3 13686300188427999717
21267235 1 18410859841675506700
21315759 40 16702024170916038287
21792934 111 18201994435025141488
21792961 116 18261103028708103644
22224240 67 18273494585146561599
22956985 138 16591093215384432650
249057 3 18272370901627115846
2835820 82 17559405652298780190
28498 318 18341895173529806868
335352 9 18343865537364469588
33684 2 17704071789713651069
3545911 37 18260828202504147758
4073 2 17968381259215793667
4325135 7 17489869328469136621
4340502 62 17675921010334436122
5758199 1 17561084705116373503
59755656 215 18260546697721245878
59755656 520 17989199365738008983
8209 1 18413951684887913845

> <PUBCHEM_SHAPE_MULTIPOLES>
490.76
27.98
1.43
0.98
22.73
0.04
0.08
-1.54
2.15
-2.08
0.15
0.88
0.1
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.037

> <PUBCHEM_SHAPE_VOLUME>
271.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$