17036
  -OEChem-05042418133D

 49 50  0     0  0  0  0  0  0999 V2000
    0.5001    0.5382    1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    0.1832   -0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    1.6002   -1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373    0.4404   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.0942    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -1.4348    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    0.6279   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    0.7356   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -2.0447   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    0.8094    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -2.1412    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    0.9057   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.9501    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    0.6730   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -0.0453   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -3.4384   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    1.2961    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -3.5350    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.3923   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -4.1835    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    1.5875   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    2.3722    3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706    1.8824   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3803   -0.2655   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -1.4844   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    0.5665    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -1.6573    2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    0.7075   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    2.4387    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.3930    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    0.4937   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    1.7504   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736    0.0783    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -1.1218   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -3.9437   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    1.4419    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -4.1154    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    1.6049   -3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560   -5.2687    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    1.9617   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    1.9991    3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    1.9506    3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    3.4617    3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952    2.4511   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104    2.1762    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759    2.2162   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131    0.0540   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4693   -0.0960    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948   -1.3440   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  2  0  0  0  0
 11 27  1  0  0  0  0
 12 19  2  0  0  0  0
 12 28  1  0  0  0  0
 13 22  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17036

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
18
4
3
8
12
27
17
5
13
26
14
22
16
25
10
21
23
20
9
6
15
2
28
7
19
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 0.28
14 0.28
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
23 0.27
24 0.27
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.81
40 0.15
5 0.63
6 -0.14
7 -0.14
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 cation
6 6 9 11 16 18 20 rings
6 7 10 12 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0000428C00000001

> <PUBCHEM_MMFF94_ENERGY>
82.2613

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18342171198789234761
10906281 52 17604448335567083989
11421498 54 18342186531427245585
11488393 25 18198082316471124015
12293681 160 18131642196438171656
12592029 89 18113617859342250098
12788726 201 17539985287063718598
12977781 61 17023770951464515202
13083527 12 18044926888025015202
13149001 5 17914338132696857608
13257819 37 18043554860949064398
133893 2 17827665576920701186
14790565 3 18262804085082272453
14943834 7 17625276216479842272
14955137 171 18126552432664912626
15849732 13 17894908538816819980
16945 1 18048323533315537070
17980427 26 17843370059966090445
18222031 100 8574436438746446684
18681886 176 18115589408187551077
19784866 9 18410567362391047659
20197701 30 18409168835382931598
20567600 347 18408327678606647678
20602899 9 18337973250182306484
21054139 6 18339633568659628863
21344244 181 17988100953152810782
21421861 104 18125728876906317465
21521721 280 18269002040754643609
22956985 138 17898278416669653586
23419403 2 14461580044961732216
23559900 14 18047460128988052373
266924 1 17984996894393386944
298252 57 17968381259521559896
3060560 45 18260271862605706788
3633792 109 18338524045658238340
394222 165 18261110742785761730
404807 78 18044658848666563715
4340502 62 18412544327210551671
57359948 33 17677041349419005175
59755656 520 18410006680686741814
70251023 43 17770519550757115679
81228 2 17473239450641873623

> <PUBCHEM_SHAPE_MULTIPOLES>
471.32
9.01
3.96
1.9
16.17
5.72
1.01
-6.43
-3.31
-1.73
0.95
-1.27
-1.19
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
991.49

> <PUBCHEM_SHAPE_VOLUME>
265.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$