6436625
 OpenBabel05082101313D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -4.6183    0.6039    0.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.2806    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338   -0.8993    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    1.0770   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -0.8544    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    0.3422    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    0.3840    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -0.7641   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -0.7147   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716    0.5448   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    0.9310    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613   -0.1004    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -1.8311   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    1.8962   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    0.4479   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657    1.5126   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -1.7804   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.2617    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    1.3352    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -1.7302   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -1.6011   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450    1.4777   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  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
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436625

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.5
13 0.15
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.06
3 -0.29
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062371100000001

>  <PUBCHEM_MMFF94_ENERGY>
18.8566

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413669110415373579
14123238 8 17822012029664092095
14252887 29 11530752692407210640
14325111 11 18411696590845030822
14445660 50 18408325492715901867
14993402 34 16343983623820677204
17834072 33 18340199799809451087
17834076 25 18343302569603372676
18186145 218 17749103383593402830
20211469 26 10447928373669080507
20645477 70 18201721691516431462
20719005 15 18412824689875225883
21119208 17 18060705000527423540
23402539 116 11746932118423808555
265663 24 9079116652567441069
449060 50 18260551125642474575
449060 62 18334295392419645156
57812782 119 8718827595656006531

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
8.66
1.09
0.72
2.03
0.05
-0.03
-2.42
-0.17
-0.35
-0.08
-0.25
-0.05
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
376.211

>  <PUBCHEM_SHAPE_VOLUME>
123.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
