13689
  -OEChem-04162415133D

 28 28  0     0  0  0  0  0  0999 V2000
   -2.5265    1.3432    1.3790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137   -0.2949   -1.0319 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    0.0747   -0.6295 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.3334   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -1.5426   -0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    0.5056   -2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.7468    0.3991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820    0.4509    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    0.2792   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.6173    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    1.6680    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -2.1691    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707    1.6499    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -3.6623    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    1.0108    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -0.5203    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270   -0.4449   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612    1.2289   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    2.1919   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914    2.1784    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -1.9614    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -1.7721    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.6663    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032    1.1113    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472    1.1269    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -4.1783    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.8841    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130   -4.0665   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13689

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.37
10 0.73
11 0.28
12 0.28
2 -0.37
3 1.56
4 -0.55
5 -0.55
6 -0.7
7 -0.77
8 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 acceptor
1 7 acceptor
5 1 2 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000357900000001

> <PUBCHEM_MMFF94_ENERGY>
5.4905

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.232

> <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 17896020165951544204
12346645 44 18202565081274678401
124424 183 15213290954683459117
12932764 1 18196391225106734613
14178342 30 18261973902584823689
14787075 74 17911793892912717335
15502708 68 18334850598198898122
15775835 57 18202284718641795297
15852999 172 17967816063242071483
170605 34 17988932158093950676
18186145 218 18413394249957564732
18915476 22 18044351873655951415
201361 129 18270405988006030441
204376 136 18335139847008444232
20645477 70 18190170197154606647
20711985 344 10158608334128328758
21061003 4 17683528329756124251
21499 59 18409726304678521212
21524375 3 18201718487707880224
23236772 104 17988925600021625185
23402539 116 18059285582403039716
23419403 2 12627213110479842374
23598291 2 18057892333439744749
298252 57 17060337478631303108
305870 269 18410294674859590592
3248919 1 17459208334221439609
3250762 1 17610602138701436868
4340502 62 18335428980502570795
474 4 18340491152662894401
633830 44 18272939331785175292
7364860 26 18268713809630676794
81228 2 17685501240216002698
81539 233 18334853909433930596

> <PUBCHEM_SHAPE_MULTIPOLES>
277.07
6.5
2.76
1.35
0.6
3.6
-0.35
-4.39
1.16
-2.57
1.16
0.45
-0.15
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
495.729

> <PUBCHEM_SHAPE_VOLUME>
179.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$