92245464
  -OEChem-12282219383D

 42 43  0     1  0  0  0  0  0999 V2000
   -2.6169    1.8454    0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -0.0793    0.1260 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1015    0.5404   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -0.6246   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    0.7992   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    1.6904   -0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1282   -2.0142   -0.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4223   -1.5268   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -2.1785   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -0.4236    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    0.9664   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148    0.5518    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    2.5502    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -2.5182    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    0.7018   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -0.2804    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -0.0941    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402    1.8568   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.6721   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    2.3180   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -2.6685   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -1.6442   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -2.1514    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -3.2521   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -1.8075   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -0.4591    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -1.1685   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    1.4918    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    0.8725   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    1.9545    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    3.0536    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    3.3242    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -1.8809    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -2.5506    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -3.5339    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    1.3500   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256    1.2112   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -0.2386   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2518   -0.4454    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125    0.2515    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -1.2507    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    2.2517    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92245464

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
14
13
9
4
3
12
8
2
5
15
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
12 0.28
3 -0.28
4 -0.28
42 0.4
5 0.14
6 0.14
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 12 15 16 hydrophobe
5 3 4 6 10 11 rings
7 2 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
057F8DD800000001

> <PUBCHEM_MMFF94_ENERGY>
40.2467

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.392

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411982455468059772
10980938 120 18338517439175331162
11132069 177 18411408527905179950
12251169 10 18410293622692654450
12382932 28 18266740173268110321
12491281 212 18340492291145173582
12654215 9 18263356984742882588
13140716 1 18338795740165831688
13618510 140 18410575093263738588
14144814 61 18413110541302441288
15219456 202 18113900408203203093
15309172 13 18334296499877694356
15490181 7 18337659914515734343
15775835 57 18338523035596787228
16945 1 18272090508681600262
17990270 104 18123754145216976247
18186145 218 18201442518620754252
18219364 16 18335138691604173933
19049666 15 17678735623026416845
200 152 18342449366461597639
20510252 161 17835800072763856506
20511035 2 18191595357233813198
20645476 183 17751096897048311014
20645477 70 18338510834016829295
21501502 16 18052252088409072980
21524375 3 18338237166810770390
21639500 275 18339624664854593029
21731228 192 18337391672581403458
22094290 62 18412260653574582058
22854114 111 18409731772340642137
2334 1 18122058968779915780
23419403 2 15004376980616327883
23558518 356 17977660136969240270
23559900 14 18200040663904612212
238 59 17976220648452075245
25 1 18411426115611640892
2748010 2 18265336290345936542
495365 180 18194937735085620781
528862 383 18335978653894597135
53812653 166 18411419548648953640
57003041 12 18124033695989965507
5939293 188 18196370308130524560
63268167 104 18410293588375146562
69090 78 18200030771534210383
7364860 26 18269560450721703110
74978 22 18272087261802524956
7832392 63 18272369746086091590
81228 2 17544470216204093234

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.46
2.68
1.1
2.01
0.62
0.09
-2.28
0.33
-1.07
0.56
0.41
0.11
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.136

> <PUBCHEM_SHAPE_VOLUME>
189.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$