132317225
  -OEChem-08082410243D

 27 27  0     1  0  0  0  0  0999 V2000
    1.2056    2.5377   -0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -0.6147   -1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    0.7963   -0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.4565    0.2761 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -1.0344    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    0.2035   -0.3764 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7641   -0.6374   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -1.2771    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -2.2995   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    1.3522   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    0.0207   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    0.4160    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    0.0801    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    0.1453   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -1.0665    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -0.8734   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -1.5615    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969   -0.3862    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -2.0897    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.5706   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -3.1481   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -2.1658   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    1.3499    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    0.9718    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    0.9797    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578    0.3720    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -0.4828   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317225

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
8
7
11
13
2
9
10
4
3
12
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.57
11 0.62
12 -0.14
13 -0.3
2 -0.57
23 0.37
24 0.37
25 0.15
26 0.15
27 0.15
3 -0.73
4 -0.73
6 0.36
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
3 5 8 9 hydrophobe
5 3 5 6 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
07E3002900000001

> <PUBCHEM_MMFF94_ENERGY>
29.9504

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411983533457332726
10980938 120 18411141316267140865
11471102 20 18409448081239921629
12326174 3 18260261911050521418
12346645 6 18413673495824863823
12423570 1 17550404938164248682
12932764 1 17967806142089182967
13380536 305 18340212980868942548
13538477 17 17775559875541345911
14144814 61 18342460301200562529
14251717 144 18410573994137115671
15279307 12 18131630106136927343
15775835 57 18336550524479112324
16945 1 18187071871723089762
170605 34 18336270123407638865
20201158 50 18187089429570625059
20279233 1 17094963243242342099
20339313 130 18200038317570352654
20539784 86 18186240627899889809
20559304 39 18272655610603664361
20645477 70 18408319961315171303
20871998 22 18052823550587053670
21524375 3 17975126857773594460
21730867 7 18261112984695262615
2748010 2 18048043153180849532
3060560 45 18342460335032891118
528862 383 18408884031780160179
528886 8 18343302578351679778
7364860 26 18272373057236552468
81228 2 17328003383612977416

> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
5.31
1.91
1.01
6.31
0.32
-0.22
0.24
-0.37
-1.51
0.14
0.02
-0.42
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
496.004

> <PUBCHEM_SHAPE_VOLUME>
145.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
