6432473
  -OEChem-10261507453D

 31 31  0     1  0  0  0  0  0999 V2000
   -2.1827   -1.9425   -0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537    0.1124    0.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0568   -1.0677   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    0.4648   -0.2524 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3811    1.4269   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -0.8581    0.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0599    1.6446    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.1046   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881    0.7014    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    1.0541    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -1.4311    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    0.1777    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -1.2318   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011   -2.0035    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    0.4073   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    1.4318   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    2.2870    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -0.8751    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    1.7906    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    2.5686   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -0.1468   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    1.6455   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618   -0.0985   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    0.7464    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086    1.2494    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283    0.8298   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    1.9758   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121   -1.5268    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -1.5121    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -2.2896   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -1.9325   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432473

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
31 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 8 10 11 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
006226D900000001

> <PUBCHEM_MMFF94_ENERGY>
19.2858

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409733919908731609
11132069 177 18410849975740008408
12032990 46 18336274452856122435
12524768 44 18339648840961673374
12897270 3 18411420622385438004
12932764 1 17676764288782326854
14325111 11 18410575058893509001
15775835 57 18410860957913245032
16945 1 18340206271787089188
193761 8 17906173210925348109
19973954 147 18411420596657916588
20201158 50 18271807865589972526
20645476 183 17750820841956662142
207724 885 18333454222599995841
20871998 184 18201724002324517367
21501502 16 18411978087528517650
23235685 24 18412259502428570093
23402539 116 18200017444366735533
23402655 69 18122607368371335925
23463225 33 18336265643783272206
23552423 10 18188775066668594908
2748010 2 18339080496418448014
3248919 1 17489593329084942342
369184 2 18410292493015996304
5084963 1 18127968616193450328
528886 8 18411696595145026161
53812653 166 18271240620706308584
6333449 129 18341609360303882532
7364860 26 18342175527984387014

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.08
1.83
0.66
0.87
0.26
0
-0.04
-0.35
-0.15
0.03
0.01
-0.02
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.072

> <PUBCHEM_SHAPE_VOLUME>
134.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
