3274948
  -OEChem-06042102433D

 34 35  0     1  0  0  0  0  0999 V2000
    3.7195   -1.1186   -0.5859 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    1.4109    1.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    0.2937   -0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    3.7317   -0.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -1.5080    0.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348   -0.6837   -1.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -2.1009    1.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -2.1741   -1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -0.1213    0.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -1.2867    0.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2689   -0.4479   -1.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    0.3076    0.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2989    1.6728    0.8427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7971   -0.5672    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    0.0168    1.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2266    2.5000   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    0.8512   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -1.2185    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    0.8033   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525   -0.3612   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -0.0206    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960    2.2622    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -0.4903   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -1.6271    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -0.4466    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    2.0006   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    2.7318   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    1.6812   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    3.5301    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    1.5577   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -2.3739    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760   -1.3830   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804    0.2544   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957   -1.2251   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 18  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 20  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3274948

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.51
10 -0.66
11 -0.85
12 0.28
13 0.28
15 0.58
16 0.28
17 -0.04
18 0.84
19 -0.14
2 -0.56
20 0.49
28 0.15
29 0.4
3 -0.55
30 0.15
31 0.5
32 0.5
33 0.4
34 0.4
4 -0.68
5 -0.77
6 -0.77
7 -0.57
8 -0.7
9 -0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 donor
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 5 6 8 anion
5 2 12 13 14 15 rings
6 9 10 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0031F8C400000001

> <PUBCHEM_MMFF94_ENERGY>
22.6527

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.983

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17241058690145729998
116883 192 18339922602230309556
12363563 72 18201163174111203318
12553582 1 18338532854155971730
12596602 18 15338828781179654542
12670546 177 18113908164835090236
12892183 10 13470689209421964950
13134695 92 17845928632119199913
13544592 145 18261667156078487227
13544653 18 17846781780496557786
14178342 30 13470148284023764795
14341114 328 12751228225283388566
14508225 48 18337960000271976172
14790565 3 17618226104720610049
15806764 133 17968949703091457385
15848700 24 18272368655332897998
16945 1 18187074075152284233
17041 50 18334573572523502049
17357779 13 18201433632470413132
1813 80 17417545652348424204
18186145 218 18261377971814925761
19784866 240 17275105050662298375
200 152 17704349974761477523
20645477 70 18271522108277608074
20671657 53 18411982455352021816
20871999 31 18261396606913145269
21069387 34 17917993901500549015
21285901 2 18199749128863735300
22079108 93 12540708011146835165
221357 26 18335974316615951581
221490 88 18190747624693592658
22620623 9 17984436139543027748
22802520 49 18189619508937040105
23114952 82 18190182471480301973
231179 274 11674877788481949574
23402539 116 18339354146049245216
23557571 272 18337099061255634648
23559900 14 18336819904864821177
2748010 2 17825105072032387081
2838139 119 15793441758773433046
3004659 81 17749946653599702570
46194498 28 18336539538374886205
474 4 12468646027346583742
5161694 15 18260259772330738335
5281201 14 18262796393159075253
5283173 99 18114736037130620348
6049 1 17896328093758165513
633830 44 18190439702304980703
7364860 26 18267303329544031216
81228 2 18196660579659408208
9709674 26 18191017014165212099

> <PUBCHEM_SHAPE_MULTIPOLES>
359.41
8.67
2.59
1.33
0.56
2.05
0.04
-5.1
4.19
-1.3
-0.05
0.05
-0.31
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.075

> <PUBCHEM_SHAPE_VOLUME>
208.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
