5310985
  -OEChem-04252421243D

 43 45  0     0  0  0  0  0  0999 V2000
   -1.3904    0.8532    2.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713    0.4420   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -2.1812   -0.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.8030   -1.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   -2.3148    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578   -3.2959    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -1.0331   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175   -3.4536    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -1.1010   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    0.0869   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.1625   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    0.1828   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    0.5626    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -0.1067   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    0.8746    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    0.6556   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    0.6492    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564   -0.0202   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129    0.3577   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    2.0599    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    2.4771   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    2.2093    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    0.1301   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370   -2.1489    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -2.7689   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -2.9339    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640   -4.2663    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906   -4.1584    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -3.8734   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    1.0173   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -0.4030   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    0.5212    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    0.1359   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908    0.9428    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -0.2602   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242    2.6390    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    3.3948   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    2.5462    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217    2.2739    3.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    2.8579    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040   -0.9131   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0041    0.8310   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309    0.2489   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 16  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310985

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
5
8
9
3
6
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.18
11 0.09
12 0.03
13 0.08
14 -0.15
15 -0.15
16 0.16
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.16
22 0.28
23 0.28
3 -0.7
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
5 0.14
7 -0.12
8 0.25
9 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 12 13 14 17 18 19 rings
6 3 5 6 7 8 9 rings
6 4 11 15 16 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00510A0900000001

> <PUBCHEM_MMFF94_ENERGY>
94.2963

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18408879655092350081
10366900 7 17459764609263043434
10498660 4 18269564995166412864
11725454 13 16951100972314808783
12166972 35 18266167345370359154
12236239 1 18059571347993699527
12633257 1 14201676528536813012
12730499 353 18334301976071896323
12788726 201 17560806489987965113
13009979 54 17557141701494683682
13631057 29 18124868213095970111
13911987 19 18190192345568073716
13955234 65 18261952942596286698
14528608 73 18342737433891653069
14787075 74 18127414668707960659
14844126 61 14099999452677315505
15324115 91 18409721855050081451
15342168 16 18260551172739571644
15842332 3 17842854234514699523
1813 80 17839187307755751030
19319366 153 18341600525894479631
19784866 34 18339637944671828348
204376 136 18261394498210744934
20510252 161 17906746048252304562
22149856 69 18115047251056390195
2255824 54 18338802191597717310
23559900 14 15647345082497255258
238 59 18337402543275660930
312423 11 18058741177922911875
4340502 62 18334294284244463555
469060 322 17827090794274896603
474 4 18409730672939641196
495365 180 18114178609961458682
59755656 520 18338512049450473542
6034566 193 17825685609492231756
633830 44 18271821111152990988
70251023 43 18193839228153079247
7097593 13 17621891885224509211
7615 1 18057608650770638569
7808743 9 17827648264198298924
8509985 295 13406795515005726799

> <PUBCHEM_SHAPE_MULTIPOLES>
451.63
10.34
3.09
1.65
10.28
2.64
0.3
-5.44
-4.1
-4.43
1
0.53
-0.91
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.795

> <PUBCHEM_SHAPE_VOLUME>
247.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$