68219036
  -OEChem-05092410443D

 29 30  0     1  0  0  0  0  0999 V2000
    1.1199    0.5841   -0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -2.4575    0.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -1.4348   -0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263    1.5075    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    1.2681    1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -0.2611   -0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    0.9141    0.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012   -0.6391   -1.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554    0.5389    0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -1.0579    0.7877 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5004   -0.5783    0.5963 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2524    0.7771   -0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4103   -0.5915   -0.4988 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4125    1.3400   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.6763    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -0.8720   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088    0.2859   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -0.6003    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -0.5174    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -1.3440   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    1.4984    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    2.3116   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    0.6859   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336   -2.6834    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -2.3196    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -1.5993   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    1.8775   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264    0.0636   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    1.2079    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68219036

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
25
4
9
30
19
20
26
21
24
16
14
11
12
29
13
18
17
8
27
23
28
7
6
5
10
3
22
15
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.58
14 0.28
15 0.84
16 0.45
17 0.71
2 -0.68
24 0.4
25 0.4
26 0.06
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.42
7 -0.66
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0410F09C00000002

> <PUBCHEM_MMFF94_ENERGY>
49.7561

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.959

> <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 17458336485724428752
12236239 1 18342455936986158692
13538477 17 18273207612653747711
13760787 19 18411979183093435399
13760787 5 18271804597525847309
14993402 34 17704352182474861925
15219456 202 16805312280333812527
15309172 13 17749388208596865366
15342168 16 17823428256296278324
15375462 189 18343014480910003843
15669948 3 17775277296494465207
15775835 57 18412266150768932068
16945 1 18114733841853426322
1813 80 17977389339667122502
18186145 218 18260264144370185918
19422 9 18272087184356015495
20279233 1 16225763025658849385
204376 136 17895759620476833580
20645476 183 18343018938969941287
20645477 70 18337669720184949839
20871999 31 17489018392073048919
21499 59 18260548969553080678
21524375 3 18337673117804403772
2255824 54 18335420119632052666
228727 97 18201725062938631880
23048698 100 18410293584180347593
23402539 116 17845930831627466260
23557571 272 16342277259168416626
23559900 14 17203333325526750124
296302 2 18113054956480650541
4340502 62 17968104122989170459
474 4 18261396688797345476
57096353 35 18272080643131061781
69090 78 16443346503072095115
7364860 26 18341895134943997582
77492 1 18342172250185810007
8272917 22 18190463766563920403
9981440 41 17551781952124895408

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
7.4
1.63
1.07
2.43
0.55
0.02
-2.61
-0.86
-1.28
0.29
0.14
0.03
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.867

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$