131751903
  -OEChem-03252313333D

 41 44  0     1  0  0  0  0  0999 V2000
   -1.8735   -1.1695    1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -0.3276   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -1.4334   -2.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -1.7304    2.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.4017   -0.1273 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9088    0.8807   -0.2788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3458   -0.0768   -0.7868 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4145    0.7011    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -1.6135   -0.8259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4937   -0.7444    1.3151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3461   -0.9818   -0.1129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2531    2.1666    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -0.5464   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    1.2402   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -1.8085   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    2.2607    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110    1.0794   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    1.9204   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    0.5847    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.0661   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -0.1698   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -2.5322   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    0.1520    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246   -1.9648   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    3.0489   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    2.2423    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116   -0.7434   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681   -0.3452   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -2.6095   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -2.1358    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    3.1534    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    1.6457    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486    1.3358   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    2.1069   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    1.7565   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    2.8329    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    1.4776    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    0.4702    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.2754    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -2.2463   -2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -1.5664    2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 40  1  0  0  0  0
  4 10  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751903

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.56
11 0.56
12 0.14
14 -0.28
16 -0.29
17 0.42
2 -0.56
3 -0.68
31 0.15
4 -0.68
40 0.4
41 0.4
7 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
3 8 18 19 hydrophobe
5 1 5 7 10 11 rings
5 2 7 11 14 17 rings
6 5 6 7 12 14 16 rings
6 5 6 8 9 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
07DA5FDF00000001

> <PUBCHEM_MMFF94_ENERGY>
70.1637

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.846

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18113616832692144040
10948715 1 18260827150316469868
10967382 1 18341049717491272485
11132069 177 18411128143465495449
12423570 1 17912631694660361459
12491281 212 17987810591999059561
13140716 1 18198341749674840105
13172582 1 18128527357115890152
14251745 187 18339366241104379680
144361 1 18200309901316209672
14787075 74 18043814410228218651
14817 1 17389962367293187810
15219456 202 18410860962023472575
15309172 13 18129108994450910868
15775835 57 17917710253302048284
15881359 60 18054784250328146778
16945 1 18340197617491310861
18186145 218 17967810522634058661
20511035 2 18199456676377896372
20691752 17 17823422600156697189
20905425 154 18268138760780626484
21501502 16 18198630938449724380
21947302 44 18411700950352692526
22344851 341 18263355885199762217
22802520 49 18269004097806114056
2334 1 18413388717749524005
23419403 2 14292687667027648996
23493267 7 18041568056565193512
23558518 356 18265903457910542680
23559900 14 18335138662098442046
2748010 2 18341896268445910452
3286 77 17346877840891648440
353137 74 18263359192440864729
528886 8 18130497604500879343

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
4.79
2.29
1.41
0.81
0.52
-0.31
1.01
0.34
-0.48
0.09
-0.41
-0.7
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.059

> <PUBCHEM_SHAPE_VOLUME>
197

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$