69312716
  -OEChem-05042418183D

 48 50  0     0  0  0  0  0  0999 V2000
   -2.1266    0.3112    2.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957   -0.5246   -2.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    0.1400   -0.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -1.2458    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971   -0.3088   -0.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -2.6923    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -1.3270   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    0.0031   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    1.1382   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -0.9744    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.9251   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -0.5234    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -3.3580    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -3.6192   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    2.4328   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    0.0983    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    2.0373   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020   -0.7329   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    3.5261   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    3.3278   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4344   -0.3205   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069    0.5106    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    0.3011    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720    0.9534    3.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5499   -0.0780   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -2.5999   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -1.5009    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -1.7070   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    0.9263   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -4.3254    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -2.7269    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -3.5266    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -3.1758   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -4.5879   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -3.7992   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    2.6340   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    1.9090   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -1.2145   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    4.5281   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    4.1760   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027    0.9993    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142    0.6455    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.0414    4.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    0.3487    3.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    1.9715    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064   -0.3202   -3.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6110    1.0092   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1214   -0.6122   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69312716

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.51
11 0.31
12 -0.14
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 0.28
25 0.28
29 0.4
3 -0.87
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
5 -0.62
6 0.14
7 0.48
8 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
3 3 4 8 cation
3 4 5 7 cation
3 6 13 14 hydrophobe
6 12 16 18 21 22 23 rings
6 4 5 7 8 9 11 rings
6 9 11 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0421A0CC00000001

> <PUBCHEM_MMFF94_ENERGY>
95.3158

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.843

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18120367658589868894
10693767 8 18202007604043568646
11049842 53 16269146344281680511
11069576 57 18131346393255330958
12107183 9 17981897345592848177
12166972 35 18201429243061224875
12236239 1 17918275354759687324
12553582 1 18120107091339862562
12616971 3 18272656701947220763
12788726 201 17346604110094627727
13009979 54 17773889613930650938
13134695 92 18261680272766243014
13533116 47 18343016705602816647
13583140 156 18261686968388493283
14739800 52 17274812585032985560
15842332 3 17917446301659926297
17349148 13 17917992741954656127
17818456 19 17344081666583816976
1813 80 18125735482740702390
18681886 176 16917071105142901484
20157964 124 18336820983291885901
20511986 3 17988634216233921096
20645477 70 18334297560972168554
21033648 29 17168142360557630117
21033650 10 16342608130474120321
21065201 7 15864362354128802067
21120745 212 16307919385259569906
2132832 1 18200307719420264489
21728266 224 17131542843989542535
23559900 14 18409728478269739202
25147074 1 17989216919147709681
2838139 119 18119813509330574077
3004659 81 17988918959949652903
474 4 18338241595259630248
57724786 102 18041295321683887277
59682541 52 18337933655026439965
6823239 73 16081669827873786190
7615 1 17917721170903160665
9658208 31 16515402946312014899
9841814 1 18115021905969488898

> <PUBCHEM_SHAPE_MULTIPOLES>
487.81
12.67
3.71
2
14.05
0.3
1.57
0.61
-4.87
-9.19
-0.5
3.98
-0.04
-1.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1048.623

> <PUBCHEM_SHAPE_VOLUME>
269.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$