68215771
  -OEChem-05042405463D

 32 33  0     1  0  0  0  0  0999 V2000
    2.1528    1.2663    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -1.3192   -1.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -2.1085   -0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -0.1766   -0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    2.1015   -1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    0.5687    0.6134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    0.5122   -0.7613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -1.0864    0.9459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -1.1190   -0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    0.7288    0.0752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1024   -0.7739   -0.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5611   -0.8512   -0.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1609    0.2473    0.4271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2094    1.1112    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    0.8463   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    1.1177   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -0.5328    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -0.5325   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    1.1726   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -1.3026    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -0.6663   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785   -0.1317    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    2.2045    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    0.7816    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.6371    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    1.2908   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -0.8648   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -2.2851    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    0.2340   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.9303    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3753   -1.9297    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -0.7571   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  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
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68215771

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.3
15 0.28
16 0.84
17 0.45
18 0.71
2 -0.68
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.06
31 0.4
32 0.4
4 -0.68
5 -0.57
6 -0.42
7 -0.66
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 9 donor
5 1 10 11 12 13 rings
6 6 7 8 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0410E3DB00000002

> <PUBCHEM_MMFF94_ENERGY>
49.7212

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.949

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18335140920713143944
11615757 297 17775568649822018960
12236239 1 16343988030852748993
13296908 3 18341332184747593314
13862211 1 18273216383546782134
14386348 63 18335142020404249499
15309172 13 17704075096527408118
15375462 189 17561075934286493065
15375462 6 18334576832683118172
187816 3 17313381253811793433
19433438 38 18335135375857694828
19489759 90 17603864499129276912
200 152 18060418023381141081
20201158 50 18410576193112924579
20279233 1 18260554428330049930
20344682 1 18410290337364472117
20645476 183 15430031102367194843
20645477 56 17968096361477325285
20645477 70 18341612560366189846
20871999 31 18040986333478598221
21682296 61 17914906340381703166
23402539 116 17967525775145488997
23557571 272 18113898247508105885
23559900 14 18188204295912192938
2871803 45 18335137587613059970
3286 77 17917429882042521905
474 4 15983107496915600648
5104073 3 18340486664437290946
57812782 119 18334012791501983601
58051976 378 18260269668014399110
9709674 26 18333735693097337410

> <PUBCHEM_SHAPE_MULTIPOLES>
321.16
9.05
1.64
0.99
2.17
0.03
-0.1
1.8
1.16
0.03
0.24
-0.52
-0.07
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.4

> <PUBCHEM_SHAPE_VOLUME>
180.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$