4971
  -OEChem-05062002143D

 76 80  0     0  0  0  0  0  0999 V2000
    7.1385    2.7050   -0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615   -3.2503   -2.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    2.1599    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1372   -3.4886   -0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    1.9272    0.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -1.1180    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    1.5170    0.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -1.3404    0.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    2.3377    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591   -2.6167    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    1.2058    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    3.3517    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -1.2639    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -3.5020    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    2.8720    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -2.6087    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    3.1577   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -0.6924    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688   -2.4592    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    1.7074   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475    2.2748    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095   -2.9072    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.1348    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486    3.7530   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892   -1.9053    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    2.8451   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471   -2.9601    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    3.6329    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -3.2035    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.5263    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    4.7807    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.5394    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -2.9257   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -4.9791    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    5.1012   -1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814   -1.8735    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600    3.0491   -1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596   -4.3097    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    2.4348    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -3.2588   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    2.1311   -2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -5.2115    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    1.3129    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    3.0159    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -3.8863    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -2.2066    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -0.1671    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    4.7057    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138   -4.2667    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.2921    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -0.5315    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979    0.6383    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    5.1008    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    4.9486    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    5.4274    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    3.5474   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    1.8113   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272   -3.6772   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -1.9441   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -5.3942   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -5.3061   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -5.4128    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    5.8188   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    5.0997   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    5.4627   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7151   -1.5506   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6100   -1.1876    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7014   -2.8571    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930    4.0826   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -4.5822    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0854    2.4544   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9398    1.0737   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394   -6.2155    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621   -4.9765   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    2.6451   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157   -3.4560   -3.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  1 75  1  0  0  0  0
  2 40  1  0  0  0  0
  2 76  1  0  0  0  0
  3 39  2  0  0  0  0
  4 40  2  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 50  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 51  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 23  2  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 28  2  0  0  0  0
 16 29  1  0  0  0  0
 17 24  2  0  0  0  0
 17 28  1  0  0  0  0
 18 25  1  0  0  0  0
 18 30  2  0  0  0  0
 19 27  1  0  0  0  0
 19 29  2  0  0  0  0
 20 26  2  0  0  0  0
 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 33  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 35  1  0  0  0  0
 25 27  2  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 39  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 40  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 41  2  0  0  0  0
 37 69  1  0  0  0  0
 38 42  2  0  0  0  0
 38 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4971

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
8
6
7
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.65
10 -0.14
11 0.42
12 -0.14
13 0.17
14 -0.12
15 0.17
16 0.42
17 -0.2
18 0.1
19 0.1
2 -0.65
20 -0.2
21 0.14
22 0.14
23 -0.14
24 -0.18
25 -0.14
26 -0.05
28 -0.11
29 -0.14
3 -0.57
30 -0.11
31 0.14
32 0.06
33 0.06
34 0.14
35 0.18
36 0.14
37 -0.1
38 -0.15
39 0.66
4 -0.57
40 0.66
41 -0.3
42 -0.3
47 0.15
48 0.15
49 0.15
5 0.03
50 0.27
51 0.4
52 0.15
6 -0.6
69 0.15
7 -0.62
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.5
76 0.5
8 -0.62
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 41 hydrophobe
1 42 hydrophobe
1 5 cation
1 5 donor
1 6 cation
1 6 donor
1 7 acceptor
1 8 acceptor
3 1 3 39 anion
3 2 4 40 anion
5 5 17 20 24 26 rings
5 6 18 19 25 27 rings
5 7 9 11 12 15 rings
5 8 10 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000136B00000001

> <PUBCHEM_MMFF94_ENERGY>
113.2274

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 17837227974003681670
11204353 107 18411981321871663070
11227688 84 18272077340465287277
11513181 2 18200582696201270198
12645989 146 17836087049689112414
14117953 113 18193272117098521597
14415360 78 17829314801318578837
14725015 67 17975403930735511203
14747282 125 18270417013720271431
15320467 1 18265329685113451249
15400415 2 18120079603191075997
15950262 2 15216139600569668141
15968369 26 18269254804497563256
16112460 7 18271817761242498769
20028762 73 17839462528964120378
20609170 92 18407757040677506604
20775438 99 18125412290218664175
21033648 144 18411981399492219519
21792965 2 18335686231985395930
22311459 1 18194965377705692746
25223398 141 18115581702694767268
4403749 210 18121193618807126224
50150288 127 16844182142828248609
5171179 24 18413392037791061314
5265222 85 17979079602809049044
5776283 40 18263933124382620565

> <PUBCHEM_SHAPE_MULTIPOLES>
820.94
15.1
9.26
1.44
10
1.8
0.92
0.13
4.37
-1.32
0.9
0.8
-0.04
7.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1798.142

> <PUBCHEM_SHAPE_VOLUME>
447.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
