656979
  -OEChem-06042102433D

 30 29  0     1  0  0  0  0  0999 V2000
    3.2640   -2.1689    0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -1.1672   -1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    1.7790    1.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321    0.6449   -1.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    0.7638   -0.2988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.6808    0.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304    0.7683    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -1.3154   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -0.5570    0.2771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9944   -0.5954    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634   -1.3551    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -1.2936   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    1.8233    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    0.2717   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    3.0824   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -2.3223    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.4508   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -0.4564    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.4840    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    0.4178    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -1.4723   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -2.3533    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    0.9001   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -0.9036    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    3.9395    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    3.0010   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    3.2424   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -2.6612    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    0.4481    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8338    1.4712    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 15  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656979

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
12
81
84
53
18
79
75
15
72
70
52
57
35
25
77
14
76
90
39
67
64
59
65
82
78
20
54
50
89
47
58
49
87
11
32
62
46
86
60
68
74
17
83
41
63
34
6
51
92
71
21
23
56
24
69
85
37
8
13
91
33
73
88
45
61
40
28
19
16
80
27
22
5
30
48
43
36
7
9
26
38
31
29
4
2
42
10
55
44
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
11 0.3
12 0.66
13 0.57
14 0.69
15 0.06
2 -0.57
23 0.37
24 0.37
28 0.5
29 0.37
3 -0.57
30 0.37
4 -0.57
5 -0.73
6 -0.73
7 -0.8
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
3 1 2 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000A065300000001

> <PUBCHEM_MMFF94_ENERGY>
16.8324

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18338236067325470872
10608611 8 18334858372126614147
12932764 1 17894343380754816891
13922767 16 18411979148290702266
17041 50 18410863126787502558
18186145 218 18409167705938420963
19433438 15 17561080289989927701
20233049 118 18114180774883484430
20645477 70 18273220802287583511
20671657 53 18268714922037600074
212847 35 18113623335267537223
21486144 27 18334855043658835255
21524375 3 17764870586689007880
23503958 25 17676485017472362941
58051976 100 18411983572608625439
6049 1 18042704934134112379
7364860 26 18202288034873194218
9971528 1 17846217696614137670

> <PUBCHEM_SHAPE_MULTIPOLES>
270.27
8.65
2.62
0.98
11.38
1.52
0.13
1.54
0.06
-3.38
0.08
-0.27
0.1
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.493

> <PUBCHEM_SHAPE_VOLUME>
163.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
