2888236
  -OEChem-04262408293D

 49 51  0     1  0  0  0  0  0999 V2000
   -2.0188   -2.1808    0.1000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -2.8652   -1.5926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    1.9803   -0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    2.6910    0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    0.6807    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -0.6684    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.2404   -0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718   -0.0082    0.5853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0353   -1.3762   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212    0.7859    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172   -2.2526    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -0.0707    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564   -1.4507    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2394    0.8014    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    0.3864    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397   -0.6563    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252    1.7667    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -1.5480   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    3.3310   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    3.3614   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -0.1940    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -0.2035    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    0.9908    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -1.4064    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455    0.9820    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322   -1.4151    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -0.2209    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057   -0.1922    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813   -1.2167   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9495   -1.9126    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    1.1935   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    1.6333    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -2.6542    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814   -3.1029   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2017    1.7627    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3691    1.0010   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1246    0.2620    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    0.2148    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    3.7100    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    3.9519   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979   -1.8683   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    2.9588   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    2.7368   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    4.3821   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275    1.9360    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -2.3628    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    1.9118    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0707   -2.3526    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3222   -0.2281    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2888236

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
28
30
23
36
6
31
17
24
18
25
21
4
16
29
13
14
33
32
35
2
15
37
27
10
8
5
12
26
3
22
19
11
34
7
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.18
11 0.18
12 -0.18
13 -0.14
15 -0.09
16 0.1
17 0.81
18 0.5
19 0.28
2 -0.38
21 0.54
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.43
38 0.37
4 -0.57
41 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
6 -0.49
7 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 12 13 15 16 rings
6 22 23 24 25 26 27 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11

> <PUBCHEM_CONFORMER_ID>
002C122C00000001

> <PUBCHEM_MMFF94_ENERGY>
75.9616

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18053948350987445763
10165383 225 17918554622540153666
10906281 52 18265072330562454263
1100329 8 18263364861755393515
11524674 6 16702301273521538711
11578080 2 13109867942297313337
12166972 35 18340487867023248288
12236239 1 17967533484722613302
12516196 113 18260828219778968946
12838862 33 18338218411152675889
13140716 1 18267026244413683033
13402501 40 18343301465949907978
13533116 47 17749382616908805514
14117953 113 18411421687463481557
14341114 176 18408887334868454234
14394314 77 18261393309011277809
14933364 13 18413389843595347586
15849732 13 18341611546452766623
16087824 20 18263924338178220013
17492 89 17903078068888323371
17980427 23 18411419544427989583
18336668 15 18113338622065100317
19611394 137 18116727389853442995
20642791 13 18269562650367333781
20642791 178 18336558225993939813
21033648 29 17988066903026107986
21236236 1 18342175535762016520
21267235 1 18336269028586890251
21304253 13 18412263943504330297
23402539 116 18410570695486551591
23559900 14 18339917225405716641
24771293 8 18272375239940119777
25019877 29 17704072914979701230
335352 9 18408884049471622149
350125 39 18343581854521380472
4073 2 18115310098354522778
57527452 28 16081372933853843274
59755656 215 18131357375819275678
59755656 520 17458059387114431739
7226269 152 18260545611437404947

> <PUBCHEM_SHAPE_MULTIPOLES>
535.78
17.68
3.29
0.93
8.9
1.85
-0.29
-2.71
4.64
-0.68
-1.35
0.26
0.04
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1114.496

> <PUBCHEM_SHAPE_VOLUME>
306.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$