5315941
  -OEChem-10271500253D

 48 48  0     0  0  0  0  0  0999 V2000
    2.7884    0.6330    1.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    2.7099   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -2.2662   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    2.1870   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -3.3170    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    2.3648   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -2.2839    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    2.8906   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -3.3957   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.8765   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -1.3433    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    2.8154    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -2.1116   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    0.1166    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    1.4069    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -1.6141    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226    0.8028    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -0.4717    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    2.3297    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    3.8033   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -1.2714   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -2.4556   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    1.1070   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    2.3405   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -3.1231    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -4.3030    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    2.8109   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.8541   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267   -3.3012    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -2.0204    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    2.4846   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258    3.9499   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -4.2020   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280   -3.6929   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.7808   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    0.3860   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -1.5579   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -1.4928    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    3.4526    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    3.2554    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -2.3152   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -1.3241   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    1.4817    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    0.7745    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -1.3368    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.4261    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    1.4808    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938   -0.7281   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5315941

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 0.06
14 0.45
15 0.14
16 0.14
17 -0.29
18 -0.29
47 0.15
48 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00511D6500000001

> <PUBCHEM_MMFF94_ENERGY>
8.3949

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18336555918995160545
10708813 3 18340775840411675363
12038231 1 18338237171058063447
12156800 1 13241613335895812517
12539773 59 16980993575639576003
12553582 1 18122626316816842885
12633257 1 17257653313968882491
13032168 30 17765732590451609192
13122387 1 17402331469088292679
13402501 40 16752123113192740463
14081887 123 18056752363347031160
1420 336 18050573137926141359
14251705 54 18119536427028532888
14251757 17 17682637858744798357
14289585 56 17095532837489657236
14931854 50 17401206071671473743
15006816 218 17978795601837141237
19026451 147 16546622779512857294
19930381 70 16968575188962432237
20442098 301 18410578383335683968
20621476 7 18410018697794284387
20765182 40 14806002805356029163
20765182 5 18194675089493293264
21141583 151 16032691339232213492
21315764 21 17607209277635448383
22113638 7 18338510971207667773
2803657 2 17975980078759481180
3524813 1 18128809742515125635
44154327 71 18410300245664340495
5282274 181 17979648835555189289
532947 4 17040351312266415157
58250162 1 18123750026390649872
7064713 232 18200309888336479608

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
5.89
5.11
1.14
0.11
1.14
-0.06
-0.24
-1.14
-0.73
1
0.07
-0.24
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.743

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
