136297
  -OEChem-06042102383D

 51 54  0     1  0  0  0  0  0999 V2000
    5.0656   -1.1066    0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675   -0.2941    0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    0.6983    0.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5570    0.8081   -0.3543 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6866   -0.5627   -0.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3180   -0.4482    0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7370   -0.3837   -0.6771 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8602   -1.7899    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -1.7694   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561   -0.3335    0.8344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9175    1.8215    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718    2.1204   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448    1.1714    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    0.9612   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    2.1897   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686   -1.5625   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -0.6565   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -0.4659   -2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -1.3698    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382    1.0685    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447   -0.0962    1.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6558    0.6383    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.8220   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.4067    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436   -1.8217    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -2.7148    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483   -1.9605   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -2.6153    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.5526    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    2.6818    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    2.1770   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    2.9777   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    2.2220    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    1.3659   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922    1.5896    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    2.2684   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    3.1069   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -2.5210   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860   -1.6636   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    0.1772   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -1.5783   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.6690   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    0.2521   -2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -1.4630   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -0.2695   -2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -2.2382    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -1.3199    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092    2.0535    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957    0.1352    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128   -2.0425    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973    0.5167    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 50  1  0  0  0  0
  2 21  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136297

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.28
14 -0.28
15 0.14
2 -0.68
20 -0.29
21 0.42
48 0.15
50 0.4
51 0.4
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
5 3 5 10 11 13 rings
6 3 4 5 6 8 9 rings
6 4 6 7 12 14 15 rings
6 7 14 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
0002146900000001

> <PUBCHEM_MMFF94_ENERGY>
68.1487

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.71

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187939364738050019
10618630 7 18334576862473764437
1100329 8 14159460074865141370
11132069 177 18410859879955471067
11578080 2 16590545640374589726
12011746 2 18409451363058951599
12236239 1 17846776330362563055
12251169 10 18341897402707491033
12403814 3 18341889693236101793
12553582 1 18408884044411744268
12596599 1 18058750094264806635
12633257 1 18335152985566474491
12714826 92 17095516297316826349
13140716 1 18338797934815037562
13214271 11 18410570682711971269
13221675 6 18340487776812714286
13224815 77 18408882949337521428
13571099 22 8718830894443980608
13675066 3 18273493468486440328
14178342 30 18189611640573044368
14223421 5 18264488394934490653
14341114 176 18334580139871207296
14787075 74 18269274728090817649
14790565 3 17542515276136158804
15163728 17 15337742395625524297
15196674 1 18410291432169682304
15209289 33 18259704488788659994
15209294 21 17989490740223673537
15309172 13 18412260640484224727
15375462 189 18342450435296706416
15536298 74 18272938227772474852
16945 1 18339357444504968508
1813 80 17095248037906999877
18186145 218 18342735217756794574
19141452 34 18272653480511005495
19862831 5 8935004762963152081
200 152 18271513304259322335
20261772 1 18343018904225041618
21267235 1 18409455773241603099
21637258 2 15719679870193845777
22182313 1 18128538154900958718
22854114 59 18412829092453964403
23184049 59 18343587360416187629
2334 1 18339917229278697036
23402539 116 18340758325450938550
23557571 272 16878218675868233701
23559900 14 18116154355115901606
26918003 58 17821727247562615811
2748010 2 18411408497518974116
2838139 119 14691177817085512313
296302 2 15482667979114995194
34934 24 18410287004564750225
350125 39 18410294709857885808
5104073 3 18338226086333289184
6786 2 11436008633992185797
9709674 26 18339920390184580014

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
8.73
2.09
1.25
0.55
0.48
-0.51
-0.9
2.94
0.17
0
-0.4
-0.23
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.758

> <PUBCHEM_SHAPE_VOLUME>
231.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
