643835
  -OEChem-05102404163D

 18 17  0     0  0  0  0  0  0999 V2000
    1.4454    0.0219    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    0.4896   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -0.5173   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    0.9956    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890    0.2305    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -1.2203   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.8536    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853   -0.7638    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -0.3039   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    1.3110   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -0.8417    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -1.3759   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.2510   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    2.0417    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    0.6822    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -1.7634    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.3635   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -1.6919   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643835

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
14 0.15
15 0.15
2 0.14
4 -0.29
5 -0.29
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0009D2FB00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.6921

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18201987816337651752
139733 1 10303821985743921697
16714656 1 18334860476307031351
23552423 10 18187366566361217694
29004967 10 17203611462949699250
5460574 1 10015859882002918088

> <PUBCHEM_SHAPE_MULTIPOLES>
123.48
3.59
1.12
0.73
1.46
0.14
0.01
1.15
-0.11
-0.49
0.05
0.07
-0.03
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
213.012

> <PUBCHEM_SHAPE_VOLUME>
82.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$