3034683
  -OEChem-05072407273D

 15 15  0     1  0  0  0  0  0999 V2000
   -2.7997    1.0278   -0.2512 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    0.7441    0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560   -1.1388   -0.3371 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -0.1910    0.5210 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1339   -1.5209    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.1648   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    0.3010   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    0.6130   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -0.2588    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743   -2.0845   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -2.1597    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -1.7683   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.4212   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101    0.9707   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    0.5187    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034683

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.38
12 0.37
13 0.15
14 0.15
15 0.15
2 -0.43
3 -0.73
4 0.42
5 0.3
6 0.59
7 -0.29
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002E4E3B00000001

> <PUBCHEM_MMFF94_ENERGY>
11.3224

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 8574429786000081620
12716758 59 18343018934537771562
12897270 3 17489591168758779036
14325111 11 18408886226228795604
14390081 3 18410009918649308485
16714656 1 18411421747287015861
20653085 51 18187661227183108204
21040471 1 18340758278316879659
21293036 1 18202559592564839565
23235685 24 18411416193957794077
23552423 10 18408602526691595402
29004967 10 10879982554087474870

> <PUBCHEM_SHAPE_MULTIPOLES>
157.64
3.92
1.32
0.73
0.4
0.42
-0.01
-1.97
0.54
-0.24
0.05
0.02
-0.03
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
303.085

> <PUBCHEM_SHAPE_VOLUME>
98.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$