121582301
  -OEChem-06192423263D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.2535   -0.3037    0.1817 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    0.1129    1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -1.5437   -0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -1.2827    0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -0.2413   -0.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -0.2904   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    0.8075   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -1.3315   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    0.9990   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -0.2642   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423    1.1599   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    1.0577    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    1.1207    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -0.3214   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    1.5536   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    1.3005    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.7844    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -2.1016   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    1.9224   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    0.7494   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1289    0.2410   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    1.4045    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0849    1.9654   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    1.9638   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    2.0872    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    0.2454    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582301

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
32
34
8
40
27
43
37
14
5
26
13
21
41
24
28
20
39
22
3
38
36
35
12
25
23
42
11
16
17
31
18
15
2
29
30
10
9
19
4
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.1
10 0.62
12 -0.14
13 -0.3
2 -0.65
24 0.15
25 0.15
26 0.15
3 -0.65
4 -0.57
5 -0.51
6 0.1
7 0.22
8 0.22
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
073F32DD00000001

> <PUBCHEM_MMFF94_ENERGY>
18.0879

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187358831594850181
11062470 55 18335701624435709277
11132069 177 18040713662572817101
11543360 7 14907892821155443920
12251169 10 17022905657240623181
12500047 106 18411412946920255347
12932764 1 18334586719529203838
13214271 11 18410570729613752852
13675066 3 17531251621448705637
13705890 14 10087638195903102468
14144814 61 18131072640792945370
14252887 29 13045934686658229488
14325111 11 18410572898709497614
14445660 50 18408041822789311468
14943859 89 18261109652138316033
14993402 34 16343982520056494524
15775835 57 18413388743524394589
18186145 218 18201451272006436806
190213 19 17846221076821646596
20112054 13 18186803577747776981
20279233 1 17894915135206240946
20645477 56 18333731312689494957
20645477 70 18342174410829063134
22485316 2 18334573542601123226
22926399 37 17918273147489732913
22959321 105 18272647995652996295
22959321 60 18261677059919754552
23048698 100 18272371945103799594
23402539 116 14620804794339770177
23402655 69 18131349717696979156
23559900 14 18341328908162631386
3248919 1 17417817209913156830
449060 50 18334859415598010381
5104073 3 18408602560813555074
69090 78 18335135363563584807

> <PUBCHEM_SHAPE_MULTIPOLES>
248.79
8.42
1.45
0.83
1.66
0.18
-0.18
-3.28
-0.45
-0.04
0.07
-0.42
-0.04
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.683

> <PUBCHEM_SHAPE_VOLUME>
152.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
