3303881
  -OEChem-05032416183D

 46 48  0     0  0  0  0  0  0999 V2000
    2.9213    1.9244    0.1709 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    3.2817   -1.2502 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -1.7563   -0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -2.9133    0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    0.1100    1.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    0.9455    0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122    2.0389    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455   -1.0693   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   -1.5772   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455    0.2053    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -0.4642    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582    1.3551   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    0.8630    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -0.5995    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    0.6205    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -1.8466    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    2.0352   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    1.5448    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806    1.1274    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -2.9602   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7496    0.4911    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0936    0.5317   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2370   -0.5070    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419   -0.4449   -1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853   -1.4836    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377   -1.4525   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -0.8577   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922   -1.8539   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -2.3429   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471   -2.0515    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535    0.5168   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813   -0.0143    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    2.1565    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8362    1.7681   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    0.1680    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    2.8303   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    2.5019    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560    1.7210    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -2.7252   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -3.7107   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835   -3.3377    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109    1.3111   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9676   -0.5416    2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2157   -0.4211   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710   -2.2686    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0979   -2.2131   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  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 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  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3303881

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
11 -0.18
12 0.18
13 -0.14
14 -0.09
15 0.1
16 0.81
17 0.5
18 0.2
19 0.57
2 -0.38
20 0.28
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.43
35 0.37
36 0.37
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.49
7 -0.49
9 0.18

> <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 11 13 14 15 rings
6 21 22 23 24 25 26 rings
6 8 9 10 11 12 13 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>
11

> <PUBCHEM_CONFORMER_ID>
003269C900000002

> <PUBCHEM_MMFF94_ENERGY>
70.8327

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18334571330534599786
11488393 25 17487351334751024086
11578080 2 13624680327292733238
11963148 33 18334007281460935210
12166972 35 18341617048433109921
12236239 1 17917712396243036353
12596602 18 17418094308297243840
13402501 40 18335141994249265411
13782708 43 18272088249913748846
13862211 1 18410011009976839352
1454969 45 18408045121820313972
14840074 17 18272930531649932383
15131766 46 15938963252607849364
15183329 4 18131912671840191334
16114785 44 15184832565515055968
18222031 100 18260827107240586288
18681886 176 18341045302238570696
20028762 73 18202562865335649038
21033648 29 12180143024425914828
21054139 6 18342454850433474207
21197605 99 18270966846558746574
23522609 53 18056512566543765120
23559900 14 18335418032473190929
335352 9 18411705392556808054
4015057 19 18115316690739087777
4325135 7 18202846556741804551
439807 62 18268144452752264199
46194498 28 17677046984078759701
463206 1 18199468934652564743
474229 33 18411702071476274274
59755656 215 18333731304110337034
6431902 208 18410294714194570467

> <PUBCHEM_SHAPE_MULTIPOLES>
515.2
17.1
3.07
1.06
6.81
0.03
-0.12
4.96
-1.15
-0.84
-0.62
1.45
-0.15
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1072.28

> <PUBCHEM_SHAPE_VOLUME>
294.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$