6437002
  -OEChem-09042104403D

 27 27  0     1  0  0  0  0  0999 V2000
    2.8206    1.6229    0.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    0.1751    0.4452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7672   -1.2484   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.8513    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -0.7364   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    0.4973    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    1.1386   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903    0.8314    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068    0.5496   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026    0.2540   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010   -1.2329    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    0.1665    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -1.2457   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -1.8225    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -2.7551   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211   -2.1152    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586   -0.7241   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -0.7988    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    1.1362   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443    2.1626    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    0.8655    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297    0.5109   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    0.8096    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128    0.6053   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -1.5982    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -1.4276    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139   -1.8154   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6437002

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
2 0.06
21 0.15
22 0.15
5 0.06
6 0.45
7 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0062388A00000001

> <PUBCHEM_MMFF94_ENERGY>
5.9498

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18412267207341299919
12897270 3 18335700494590350068
12932764 1 17458904812945360113
13296908 3 18408600340774333173
14251717 144 18410571816451455565
14252887 29 17561368357282618862
14325111 11 18410854356617154213
14350558 41 18408328795730245519
15375462 189 18060134384083830475
15477762 27 18339643343704273246
15757776 16 18260827064274692706
18186145 218 17822007567319763061
18511873 20 8790891773994993253
190213 19 17846497015453656897
19107657 46 18411418406267047135
19422 9 18202569453820157673
20201158 50 18335140873648117883
20645477 70 18342168926366543431
21501925 9 18338504249557586274
21730867 7 18408321077262661837
221490 88 18408893927216329978
22485316 2 18412259550058020447
22959321 4 18410009914217028778
23402539 116 16950557761994169412
23402655 69 18410572847254364157
23557571 272 17385715881693397237
25610 137 18413110580300083873
2871803 45 18333443253702161623
58051976 378 18338796826792817381
581208 293 18411132558549106609

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.9
1.68
0.68
5.79
0.33
-0.01
1.42
-0.19
-0.72
0.03
0.06
0
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.269

> <PUBCHEM_SHAPE_VOLUME>
134.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$