10067667
  -OEChem-05122417273D

 48 49  0     0  0  0  0  0  0999 V2000
    6.1723    1.0371    0.9059 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093   -1.0411    1.4093 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779   -0.4998   -0.6186 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    2.6809    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -2.2522   -0.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304   -2.0604   -0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740    0.3850   -0.2106 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    0.5403   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    0.2473    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    0.3791   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    1.4593   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528    0.1041    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943   -0.8636   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654    0.0495    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -1.0293   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    1.2937    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969    0.2452    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229   -0.8440    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016   -0.1096    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196    1.4834    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6716   -0.6948   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682    1.6324    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2940    0.5434   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    3.5784   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -3.1463    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471   -3.1179   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -0.1411   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502    1.5429   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.9405    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -0.7684    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -0.2635   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    0.7910    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623   -0.9025    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -1.7073   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    2.1425    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663    2.3414    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2985   -1.4942   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0528    2.5965    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3441    0.6608   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    4.3643   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    4.0393   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    3.0738   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -3.7436    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   -3.8167    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -2.6200    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147   -4.0096   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3634   -3.3575    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046   -2.9089   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10067667

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.34
10 -0.14
11 0.08
12 0.41
13 -0.15
14 -0.14
15 0.08
16 -0.15
17 -0.14
18 0.08
19 1.16
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.28
26 0.28
3 -0.34
31 0.36
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.36
6 -0.36
7 -0.9
8 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
6 10 11 13 14 15 16 rings
6 17 18 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
00999ED30000000C

> <PUBCHEM_MMFF94_ENERGY>
87.0857

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17704064114702129872
10595046 47 18268715073099972781
11315181 36 17131834275164318593
11405975 8 18411145753495839457
11719270 70 17988925556797951406
12107183 9 18195817263110302913
12166972 35 18343586260910614665
12236239 1 17775566433587316980
12516196 113 18409730638268978316
12596602 18 17917994983901003386
13167823 11 18412265073454846743
13533116 47 18338800000921537162
13911852 28 18263643953030724538
15183329 4 18335140878069445385
15250474 111 18270397325669405143
15361156 5 18041008375007934221
17844677 252 18339089276181199769
17857418 61 18410292514950035031
20028762 73 18342738554673019182
20511986 3 18272078397164261563
22224240 67 18411132572430897954
23522609 53 18043559194260583196
23559900 14 18342734135757540553
249057 3 18410857660143395669
29717793 49 14057003797855237986
3004659 81 18411702092935468601
4015057 19 18262801908129536441
4073 2 18261679280491933699
4214541 1 18412830196819871365
5104073 3 18270972361834377145
67856867 119 18341614884117589593

> <PUBCHEM_SHAPE_MULTIPOLES>
490.66
20.16
3.04
0.95
15.49
0.38
0.03
4.66
2.99
-0.67
-0.54
-0.44
-0.06
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1032.113

> <PUBCHEM_SHAPE_VOLUME>
279.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$